71373791 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 8 8 8 8 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 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 15 15 16 16 16 17 18 19 10 14 14 20 30 20 6 8 9 7 10 11 12 13 14 15 21 22 17 23 18 24 19 25 19 26 17 18 20 27 28 29 1 1 2 1 1 2 1 1 2 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 5.5321 4.666 5.5321 3.8 3.8 4.666 4.666 3.8 2.9061 5.5321 5.5321 3.8 2.9061 4.666 2 4.666 5.5321 3.8 2 4.666 2.9132 6.069 6.069 3.2631 2.9132 1.4643 6.069 3.2631 1.4643 5.5321 -2.56 -4.06 3.44 3.44 -1.56 -1.06 -0.06 -2.56 -1.0253 -1.56 0.44 0.44 -3.0947 -3.06 -1.5392 1.94 1.44 1.44 -2.5808 2.94 -0.4054 -1.25 0.13 0.13 -3.7146 -1.2271 1.75 1.75 -2.8929 4.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 5 6 7 7 8 8 9 11 12 13 15 16 16 10 14 6 8 9 10 11 12 13 14 15 17 18 19 19 17 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 432 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0783800000000000000000000000000000000000000306080000000000000814000001A00000800000C00A09802300880000600880220D208000208002420000888010008C808263280351880710024C00108B98788C8F08EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-oxoisochromen-4-yl)benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-oxo-2-benzopyran-4-yl)benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-oxoisochromen-4-yl)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-oxoisochromen-4-yl)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-oxidanylideneisochromen-4-yl)benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-ketoisochromen-4-yl)benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H10O4/c17-15(18)11-7-5-10(6-8-11)14-9-20-16(19)13-4-2-1-3-12(13)14/h1-9H,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZDWVEWWKVAGGON-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.05790880 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H10O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=COC2=O)C3=CC=C(C=C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=COC2=O)C3=CC=C(C=C3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.05790880 20 0 0 0 0 0 0 0 1 -1