6918889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 -1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 12 12 12 11 13 13 5 11 18 6 7 9 14 10 15 9 10 13 16 17 12 19 20 21 2 1 2 1 1 1 2 1 1 1 2 1 2 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 4.5981 2 3.732 2.866 2.866 2 3.732 2.866 2 3.732 3.732 3.732 2.866 1.4631 4.269 1.4631 4.269 2.3291 4.352 3.732 3.112 1.5 -3 -3 1.5 0.5 0 0 -1.5 -1 -1 2 3 -2.5 0.31 0.31 -1.31 -1.31 1.81 3 3.62 3 8 8 8 8 8 8 5 5 6 7 8 8 6 7 9 10 9 10 -1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 201 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100000000C0881980032C882C00000880225D25800820000250200088801006CC8082632C0959184310864D401C8C98798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-acetamidobenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-acetamidobenzoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-acetamidobenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-acetamidobenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-acetamidobenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-acetamidobenzoate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QCXJEYYXVJIFCE-UHFFFAOYSA-M Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 178.050418117 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H8NO3- Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 178.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=C(C=C1)C(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=C(C=C1)C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 178.050418117 13 0 0 0 0 0 0 0 1 -1