4713 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 33 8 8 8 7 6 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 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 9 10 10 12 12 13 14 14 15 15 16 16 17 18 18 19 20 20 20 6 8 13 20 11 9 29 30 6 9 12 10 8 11 14 15 13 11 21 16 22 17 18 23 19 24 17 25 26 19 27 28 31 32 33 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 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 32 33 4.666 7.2641 4.666 5.5321 6.3981 5.5321 3.8 3.8 6.3981 5.5321 4.666 7.2641 7.2641 2.9061 2.9061 8.1301 8.1301 2 2 8.1301 6.069 7.2641 2.9132 2.9132 8.6671 8.6671 1.4643 1.4643 5.5321 4.9951 7.8201 8.6671 8.4401 0 -2.5 3 -1.5 0 0.5 1.5 0.5 -1 1.5 2 0.5 -1.5 2.0347 -0.0347 -0 -1 1.5208 0.4792 -3 1.81 1.12 2.6546 -0.6546 0.31 -1.31 1.8329 0.1671 -2.12 -1.19 -3.5369 -3.31 -2.4631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 7 7 7 8 9 10 12 13 14 15 16 18 6 8 9 12 10 8 11 14 15 13 11 16 17 18 19 17 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 407 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0C81980232C6804004008802A4524000820800242000088801074CC80E263684B59B833960E6E01108E987D8C8B08E00000100000A10000000020000142000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-amino-3-methoxy-phenyl)chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-amino-3-methoxyphenyl)-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-amino-3-methoxyphenyl)chromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-amino-3-methoxyphenyl)chromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-azanyl-3-methoxy-phenyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-amino-3-methoxy-phenyl)chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QFWCYNPOPKQOKV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.08954328 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H13NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1N)C2=CC(=O)C3=CC=CC=C3O2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1N)C2=CC(=O)C3=CC=CC=C3O2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.08954328 20 0 0 0 0 0 0 0 1 -1