902491 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 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 13 4 6 4 8 6 8 9 7 11 12 10 13 18 14 19 15 20 16 21 14 22 17 23 17 24 25 1 1 2 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 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 6.3961 2 2.866 2 3.732 2.866 2.866 3.732 4.626 4.626 2 3.732 5.5321 5.5321 2 3.732 2.866 4.6188 4.6188 1.4631 4.269 6.0678 1.4631 4.269 2.866 0.4585 0.9827 2.4827 1.9827 0.9827 0.4827 -0.5173 1.9827 0.448 2.5173 -1.0173 -1.0173 0.9619 2.0035 -2.0173 -2.0173 -2.5173 -0.172 3.1373 -0.7073 -0.7073 2.3156 -2.3273 -2.3273 -3.1373 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 5 5 7 7 8 9 10 11 12 13 15 16 4 6 4 8 6 8 9 11 12 10 13 14 15 16 14 17 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 255 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C07300000400000000000000000000000000000000003C6080000000000000B1F400001C02080000000C0A811E2030C0F0000000A203246240008204002007001898203066980820A281D3D180240060800008C8071080C00E00004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 6-chloro-4-phenyl-1,2,3-benzotriazine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 6-chloro-4-phenyl-1,2,3-benzotriazine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 6-chloro-4-phenyl-1,2,3-benzotriazine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 6-chloranyl-4-phenyl-1,2,3-benzotriazine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 6-chloro-4-phenyl-1,2,3-benzotriazine InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C13H8ClN3/c14-10-6-7-12-11(8-10)13(16-17-15-12)9-4-2-1-3-5-9/h1-8H InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FAONSHXBPKBFFM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 241.040675 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C13H8ClN3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 241.67572 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)C2=NN=NC3=C2C=C(C=C3)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)C2=NN=NC3=C2C=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 38.7 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 241.040675 17 0 0 0 0 0 0 0 1 1