8689 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 1 2 2 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 3 4 23 3 7 5 6 8 16 9 17 11 12 10 18 10 19 20 13 21 14 22 15 24 15 25 26 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 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 2.866 3.732 3.732 2.866 3.732 2 4.5981 3.732 2 2.866 5.4641 4.5981 6.3301 5.4641 6.3301 4.269 1.4631 4.269 1.4631 2.866 5.4641 4.0611 2.3291 6.8671 5.4641 6.8671 -0.25 1.25 0.25 -1.25 -1.75 -1.75 1.75 -2.75 -2.75 -3.25 1.25 2.75 1.75 3.25 2.75 -1.44 -1.44 -3.06 -3.06 -3.87 0.63 3.06 0.06 1.44 3.87 3.06 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 7 7 8 9 11 12 13 14 5 6 8 9 11 12 10 10 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 191 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0730000000000000000000000000000000000000000306000000000000000014000001C0018000000080881100030C08062000082002442400082040020020018880000648808202280919180200060900008C8071000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-phenylazoaniline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-phenyldiazenylaniline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-phenyldiazenylaniline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-phenyldiazenylaniline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-phenyldiazenylaniline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phenyl(phenylazo)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H11N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10H,(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ALIFPGGMJDWMJH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 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)NN=NC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NN=NC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 36.8 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