6051 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 7 7 7 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 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 2 4 10 5 25 26 6 7 8 9 8 16 9 17 18 19 11 12 13 20 14 21 15 22 15 23 24 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 26 3.732 2.866 3.732 3.732 3.732 4.5981 2.866 4.5981 2.866 2.866 2 3.732 2 3.732 2.866 5.135 2.3291 5.135 2.3291 1.4631 4.269 1.4631 4.269 2.866 4.269 3.1951 -0.405 -0.905 3.595 0.595 2.595 1.095 1.095 2.095 2.095 -1.905 -2.405 -2.405 -3.405 -3.405 -3.905 0.785 0.785 2.405 2.405 -2.095 -2.095 -3.715 -3.715 -4.525 3.905 3.905 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 7 10 10 11 12 13 14 6 7 8 9 8 9 11 12 13 14 15 15 0 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0730000000000000000000000000000000000000000306000000000000000014000001C0018000000080881100030C08040000082002442400082000020020008880000648808202280919180200060900008C8071000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenylazoaniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenyldiazenylaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenyldiazenylaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenyldiazenylaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenyldiazenylaniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-phenylazophenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QPQKUYVSJWQSDY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 197.095297364 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H11N3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 197.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 197.095297364 15 0 0 0 0 0 0 0 1 -1