5328760 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 8 8 8 8 8 7 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 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 19 20 21 16 30 17 31 18 32 9 20 33 22 9 12 14 10 13 15 11 11 23 22 16 24 17 25 19 26 21 27 18 20 19 28 21 29 1 1 1 1 1 1 2 1 1 3 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 10 8 23 11 22 9 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 2.5369 8.5991 4.269 3.403 8.5991 6.8671 4.269 6.001 4.269 5.135 5.135 3.403 6.8671 5.135 6.001 3.403 7.7331 4.269 5.135 7.7331 6.8671 6.001 4.5981 2.866 6.8671 5.672 5.4641 5.672 6.8671 2 9.136 4.8059 8.5991 -2.905 1.595 -3.905 0.595 3.595 -0.405 -0.905 2.095 0.095 1.595 0.595 -1.405 1.595 -1.405 3.095 -2.405 2.095 -2.905 -2.405 3.095 3.595 0.095 1.905 -1.095 0.975 -1.095 3.405 -2.715 4.215 -2.595 1.905 -4.215 4.215 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 12 13 14 15 16 17 18 20 12 14 13 15 16 17 19 21 18 20 19 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 494 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3800000000000000000000000000000000000000306000000000000000014000001E00000800000C048198003006800002009806A05200002200002420000888010688C809A63282151280710124C01109998F8ACCB0CE20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)-oxomethyl]-2-propenenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-[3,4-bis(oxidanyl)phenyl]-2-[3,4-bis(oxidanyl)phenyl]carbonyl-prop-2-enenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3,4-dihydroxyphenyl)-2-protocatechuoyl-acrylonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H11NO5/c17-8-11(5-9-1-3-12(18)14(20)6-9)16(22)10-2-4-13(19)15(21)7-10/h1-7,18-21H/b11-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CANOJKGQDCJDOX-VZUCSPMQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.06372245 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H11NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1/C=C(\C#N)/C(=O)C2=CC(=C(C=C2)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 122 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.06372245 22 0 0 0 1 1 0 0 1 -1