8405 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 7 10 3 4 6 5 7 8 11 9 12 10 13 14 9 15 16 17 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 5.5321 3.8 3.8 2.9061 2.9061 4.666 4.666 2 2 5.5321 2.9132 2.9132 4.666 4.666 1.4643 1.4643 6.069 -0.5 0.5 -0.5 1.0347 -1.0347 1 -1 0.5208 -0.5208 0.5 1.6546 -1.6546 1.62 -1.62 0.8329 -0.8329 0.81 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 2 3 3 4 5 6 8 7 10 3 4 6 5 7 8 9 10 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371807200000000000000000000000000000000000000003C4000000000000000B1F000001C00000000000C00C11A043C80D2081000A0023067440082802031022008D8203864980820E2C09191842008608000C8C8071080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isoquinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isoquinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isoquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isoquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isoquinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isoquinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AWJUIBRHMBBTKR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 129.057849228 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H7N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 129.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C=NC=CC2=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C=NC=CC2=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 129.057849228 10 0 0 0 0 0 0 0 1 -1