21332696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 13 14 4 7 8 6 7 9 8 10 11 12 13 17 14 18 15 19 16 20 15 16 21 22 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 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 2 6.4082 5.5301 6.3961 4.6641 5.5301 4.6641 6.3961 3.7702 5.5141 3.7702 7.3062 2.8641 6.4121 2.8641 7.3142 3.7773 4.9736 3.7773 7.8395 2.3284 7.8523 -0.2431 2.302 -2.2673 -1.7673 -0.7673 -0.2673 -1.7673 -0.7673 -0.2326 0.7742 -2.302 -0.2604 -0.7465 1.302 -1.7881 0.7811 0.3873 1.078 -2.9219 -0.5766 -2.1002 1.0891 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 5 6 6 7 8 9 10 11 12 13 14 4 7 8 6 7 9 8 10 11 12 13 14 15 16 15 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 235 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371807300000600000000000000000000000000000000003C6080000000000000B1FC00001C02080000000C0A811E2030C0F0000000A203246240009204002007001898203066980820A281939180A00060880008C8071080C00E80004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,9-dichlorobenzo[c]cinnoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,9-dichlorobenzo[c]cinnoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,9-dichlorobenzo[c]cinnoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,9-dichlorobenzo[c]cinnoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,9-bis(chloranyl)benzo[c]cinnoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,9-dichlorobenzo[c]cinnoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H6Cl2N2/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)16-15-11/h1-6H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KVQNVQCRQIYKKQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.9908036 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H6Cl2N2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 249.09 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C=C1Cl)C3=C(C=CC(=C3)Cl)N=N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C=C1Cl)C3=C(C=CC(=C3)Cl)N=N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 25.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 247.9908036 16 0 0 0 0 0 0 0 1 -1