5310753 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 8 7 7 6 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 2 2 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 6 12 7 12 16 8 13 26 15 20 7 9 10 9 11 21 11 22 23 24 25 14 27 16 28 16 17 18 29 19 30 20 31 32 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 13 4 27 14 16 28 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 32 9.8744 9.8744 5.4641 6.3301 3.732 8.9282 8.9282 7.1962 8.0622 8.0622 7.1962 10.458 5.4641 4.5981 3.732 4.5981 2.866 2 2 2.866 8.0622 8.0622 6.6592 10.9189 10.9189 6.3301 5.4641 4.0611 2.866 1.4631 1.4631 2.866 -0.6953 -2.3047 1 -0.5 2 -1 -2 -1 -0.5 -2.5 -2 -1.5 -1 -0.5 1 0.5 0.5 1 2 2.5 0.12 -3.12 -2.31 -1.9147 -1.0853 0.12 -1.62 -0.81 -0.12 0.69 2.31 3.12 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 8 8 10 15 17 18 19 15 20 7 9 10 9 11 11 17 18 19 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 372 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07330000000000000000000000000000001200000003C400000000000004801C000001E0010000000080CC196073CCE92C81400A801B477440082882037222008D8A1BEECD81D26F2C4B5BBA4312A66D019CEE9C7B8D8030000400002000040000080000400008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzodioxol-5-ylamino)-1-(2-pyridyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzodioxol-5-ylamino)-1-(2-pyridinyl)-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-3-(1,3-benzodioxol-5-ylamino)-1-pyridin-2-ylprop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzodioxol-5-ylamino)-1-pyridin-2-ylprop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzodioxol-5-ylamino)-1-pyridin-2-yl-prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzodioxol-5-ylamino)-1-(2-pyridyl)prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H12N2O3/c18-13(12-3-1-2-7-17-12)6-8-16-11-4-5-14-15(9-11)20-10-19-14/h1-9,16H,10H2/b8-6- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZXSKFWGDTVMHSO-VURMDHGXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.08479225 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H12N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)NC=CC(=O)C3=CC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)N/C=C\C(=O)C3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.08479225 20 0 0 0 1 1 0 0 1 -1