69672285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 24 24 24 25 25 26 26 27 27 28 28 29 16 41 17 42 23 45 30 49 30 9 31 31 31 50 51 52 53 12 14 15 13 18 19 13 32 33 17 34 16 35 20 20 21 36 22 37 38 23 39 23 40 25 26 30 27 43 28 44 29 46 29 47 48 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 12 10 32 13 33 11 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 3.4641 0 2.5981 8.703 6.971 8.27 7.404 6.538 9.136 1.732 2.5981 1.732 2.5981 0.866 2.5981 2.5981 0.866 3.4641 1.732 1.732 3.4641 1.732 2.5981 7.837 8.703 6.971 8.703 6.971 7.837 7.837 7.404 1.1951 3.135 0.3291 3.135 4.001 1.1951 1.732 4.001 1.1951 3.4641 0 9.24 6.434 3.135 9.24 6.434 7.837 8.703 6.001 6.538 9.673 9.136 0.835 0.835 8.335 8.24 8.24 1.5 0 1.5 1 2.835 5.335 3.835 4.335 2.335 2.335 1.335 1.335 5.835 5.835 0.835 6.835 6.835 7.335 6.74 6.24 6.24 5.24 5.24 4.74 7.74 1 4.145 4.025 2.645 2.645 5.525 5.525 0.215 7.145 7.145 0.215 0.215 6.55 6.55 8.645 4.93 4.93 4.12 8.86 1.19 2.12 1.31 0.38 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 14 15 16 17 18 19 21 22 24 24 25 26 27 28 14 15 18 19 17 16 20 20 21 22 23 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 393 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000000000000003060C0000000000000015000001E00140800000C04809800300E80400200880220D218000200002420000888010608C908273282151280710025C01508998788E8348E20000108000000004000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 amino carbamate;benzoic acid;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzoic acid;carbamic acid amino ester;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 amino carbamate;benzoic acid;5-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 amino carbamate;benzoic acid;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 azanyl carbamate;benzoic acid;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzoic acid;carbamic acid amino ester;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H12O3.C7H6O2.CH4N2O2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;8-7(9)6-4-2-1-3-5-6;2-1(4)5-3/h1-9,15-17H;1-5H,(H,8,9);3H2,(H2,2,4)/b2-1+;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QOXKIXQTANQNOJ-SEPHDYHBSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.14270105 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)O.C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.C(=O)(N)ON SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)O.C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O.C(=O)(N)ON Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 176 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 426.14270105 31 0 0 0 1 1 0 0 3 -1