5344820 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 32 8 8 7 7 7 6 6 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 14 14 16 16 17 17 18 18 19 4 13 13 14 19 15 15 31 32 8 9 12 10 11 13 10 20 11 21 22 23 24 25 26 15 16 17 27 18 28 19 29 30 1 1 2 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 4 -1 1 15 14 5 2 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 32 3.732 2 3.732 3.732 5.4641 2.866 2.866 3.732 2 3.732 2 2.866 2.866 4.5981 4.5981 5.4641 5.4641 4.5981 3.732 4.269 1.4631 4.269 1.4631 2.246 2.866 3.486 6.001 6.001 4.5981 3.1951 6.001 5.4641 0 0 3 1 1 -3.5 -1.5 -3 -3 -2 -2 -4.5 -0.5 2.5 1.5 3 4 4.5 4 -3.31 -3.31 -1.69 -1.69 -4.5 -5.12 -4.5 2.69 4.31 5.12 4.31 1.31 0.38 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 7 8 9 14 16 17 18 14 19 8 9 10 11 10 11 16 17 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 336 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07330000000000000000000000000000000000000003C400000000000000001C000001E00140000000C08C19E043F8892581000A80336F76C0082802035022008D821386CD80866F2C0959194310864C001C8C98798C8308E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(Z)-[amino(2-pyridyl)methylene]amino] 4-methylbenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylbenzoic acid [(Z)-[amino(2-pyridinyl)methylidene]amino] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(<I>Z</I>)-[amino(pyridin-2-yl)methylidene]amino] 4-methylbenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-methylbenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(Z)-[azanyl(pyridin-2-yl)methylidene]amino] 4-methylbenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylbenzoic acid [(Z)-[amino(2-pyridyl)methylene]amino] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H13N3O2/c1-10-5-7-11(8-6-10)14(18)19-17-13(15)12-4-2-3-9-16-12/h2-9H,1H3,(H2,15,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XMPVELWXKYOMCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.100776666 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H13N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C(=O)ON=C(C2=CC=CC=N2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C(=O)O/N=C(/C2=CC=CC=N2)\N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.100776666 19 0 0 0 1 1 0 0 1 -1