70443413 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 8 8 8 7 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 2 2 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 18 18 19 19 20 21 21 21 12 21 17 34 17 7 14 6 7 9 8 11 10 14 17 12 22 15 16 13 23 13 24 25 18 26 19 27 20 28 20 29 30 31 32 33 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 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 28 29 30 31 32 33 34 2.868 7.2641 5.532 7.2641 5.532 5.532 6.3981 6.3981 4.6381 6.3981 4.6381 3.732 3.732 7.2641 7.2641 5.532 6.3981 7.2641 5.532 6.3981 2 4.6453 4.6453 3.1963 7.801 7.801 4.9951 7.801 4.9951 6.3981 2.3079 1.4619 1.6921 7.2641 -0.5841 2.94 2.94 -0.06 -0.06 0.94 -0.56 1.44 -0.5947 -1.56 1.4747 -0.0808 0.9608 0.94 -2.06 -2.06 2.44 -3.06 -3.06 -3.56 -0.0875 -1.2146 2.0946 1.2729 1.25 -1.75 -1.75 -3.37 -3.37 -4.18 0.4506 0.2204 -0.6256 3.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 5 6 6 8 9 10 10 11 12 15 16 18 19 7 14 6 7 9 8 11 14 12 15 16 13 13 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 367 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A30000000000000000000000000000000000000003C6080000000000000B1F400001E00000800000C0CC19E063E8ED2081600A80334F74C0082882035202008D8212E4CD80C26FAC4B59B8471A866C011C8F9C7B8D9F39EA0000100001000004000020000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-phenyl-isoquinoline-4-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-phenyl-4-isoquinolinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-phenylisoquinoline-4-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-phenylisoquinoline-4-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-phenyl-isoquinoline-4-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methoxy-1-phenyl-isoquinoline-4-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H13NO3/c1-21-12-7-8-13-14(9-12)16(11-5-3-2-4-6-11)18-10-15(13)17(19)20/h2-10H,1H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QWLIHOPGGXFJEL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.08954328 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H13NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C1)C(=CN=C2C3=CC=CC=C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C1)C(=CN=C2C3=CC=CC=C3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.08954328 21 0 0 0 0 0 0 0 1 -1