54736933 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 6 6 6 7 7 8 9 9 10 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 10 32 11 33 8 5 6 8 7 12 9 21 22 10 13 11 16 17 11 14 23 15 24 15 25 26 18 27 19 28 20 29 20 30 31 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 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 27 28 29 30 31 32 33 4.666 6.3981 6.3981 4.666 3.8 4.666 3.8 5.5321 5.5321 4.666 5.5321 2.9061 2.9061 2 2 5.5321 6.3981 6.3981 7.2641 7.2641 4.0555 4.454 2.9132 2.9132 1.4643 1.4643 4.9951 6.3981 6.3981 7.801 7.801 5.203 6.935 2.845 1.845 -0.155 -0.155 0.345 -1.155 1.345 0.345 -1.655 1.845 1.345 -0.1897 1.8797 0.3242 1.3658 -2.655 -1.155 -3.155 -1.655 -2.655 -1.0473 -1.7376 -0.8096 2.4996 0.0121 1.6779 -2.965 -0.535 -3.775 -1.345 -2.965 3.155 1.535 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 9 9 10 12 13 14 16 17 18 19 5 8 7 12 10 13 11 16 17 11 14 15 15 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 412 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 2 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 00000371C07A3000000000000000000000000000000000000000306080000000000000814000001E00000800000C0CC1980430C083000200880225525002820000212200088800486CC80A2622C0919184700866C601D8D90790C0200E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-3,4-dihydroxy-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4-dihydroxy-1-(phenylmethyl)-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-3,4-dihydroxyquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-3,4-dihydroxyquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4-bis(oxidanyl)-1-(phenylmethyl)quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-3,4-dihydroxy-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13NO3/c18-14-12-8-4-5-9-13(12)17(16(20)15(14)19)10-11-6-2-1-3-7-11/h1-9,18-19H,10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IDXYGNSKWIYJEM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 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 C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.8 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