70502682 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 27 28 29 30 31 8 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 10 28 4 26 27 29 30 31 5 6 7 16 8 17 9 18 9 19 20 11 12 13 21 14 22 15 23 15 24 25 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 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 27 28 29 30 31 1.403 6.2089 6.2089 6.2089 7.0749 5.3429 7.0749 5.3429 6.2089 1.403 0.5369 2.269 0.5369 2.269 1.403 7.6118 4.8059 7.6118 4.8059 6.2089 0 2.8059 0 2.8059 1.403 6.7458 5.672 1.9399 6.7458 5.672 6.2089 5.085 3.62 6.55 2.62 2.12 2.12 1.12 1.12 0.62 4.085 3.585 3.585 2.585 2.585 2.085 2.43 2.43 0.81 0.81 0 3.895 3.895 2.275 2.275 1.465 3.93 3.93 5.395 6.86 6.86 5.93 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 7 8 10 10 11 12 13 14 5 6 7 8 9 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 92.3 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 3 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 00000371E0732000000000000000000000000000000000000000306000000000000000014000001E0010080000080C81900030C680400200800024424000820000202200088800066C8808262282919380700064D01108D8079040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonia;aniline;phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonia;aniline;phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 aniline;azane;phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 aniline;azane;phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 aniline;azane;phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ammonia;phenol;phenylamine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H7N.C6H6O.H3N/c2*7-6-4-2-1-3-5-6;/h1-5H,7H2;1-5,7H;1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QEGUJGVSUVZBRV-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.126263138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H16N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N.C1=CC=C(C=C1)O.N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)N.C1=CC=C(C=C1)O.N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 204.126263138 15 0 0 0 0 0 0 0 3 -1