8357 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 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 9 9 9 10 11 13 13 13 14 14 14 15 15 15 6 13 7 14 8 15 12 27 12 7 8 10 11 10 11 12 16 17 18 19 20 21 22 23 24 25 26 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 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 4.5981 6.3301 2.866 3.732 5.4641 4.5981 5.4641 3.732 4.5981 5.4641 3.732 4.5981 5.4641 7.1962 2 6.001 3.1951 5.7741 6.001 5.1541 6.8862 7.7331 7.5062 1.69 1.4631 2.31 3.732 2.31 1.31 1.31 -2.19 -2.19 1.31 0.81 0.81 -0.69 -0.19 -0.19 -1.69 2.81 0.81 0.81 -0.5 -0.5 2.2731 3.12 3.3469 0.2731 0.5 1.3469 1.3469 0.5 0.2731 -2.81 8 8 8 8 8 8 6 6 7 8 9 9 7 8 10 11 10 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 204 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04809802320E80000600880220D208000208002420000088010688C80D273284351A80712225C0150AB987CAEC3CCE20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5-trimethoxybenzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5-trimethoxybenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5-trimethoxybenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5-trimethoxybenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5-trimethoxybenzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5-trimethoxybenzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SJSOFNCYXJUNBT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.06847348 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H12O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1OC)OC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 212.06847348 15 0 0 0 0 0 0 0 1 -1