54680432 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 34 35 36 8 8 7 6 6 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 1 1 2 3 3 3 4 4 5 5 6 6 6 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 7 31 8 4 8 9 5 11 7 12 7 8 10 17 22 23 15 16 13 24 14 25 14 26 27 18 28 19 29 21 30 20 32 20 33 34 35 36 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 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 34 35 36 4.666 6.3981 4.666 3.8 3.8 5.5321 4.666 5.5321 4.666 6.3981 2.9061 2.9061 2 2 7.2641 6.3981 3.8 8.1301 7.2641 8.1301 3.8 4.8781 5.2766 2.9132 2.9132 1.4643 1.4643 7.2641 5.8612 3.2631 4.1291 8.6671 7.2641 8.6671 3.2631 4.3369 2.5 -0.5 -0.5 0 1 1 1.5 0 -1.5 1.5 -0.5347 1.5347 -0.0208 1.0208 1 2.5 -2 1.5 3 2.5 -3 -2.0826 -1.3923 -1.1546 2.1546 -0.3329 1.3329 0.38 2.81 -1.69 2.81 1.19 3.62 2.81 -3.31 -3.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 10 10 11 12 13 15 16 18 19 4 8 5 11 7 12 7 8 15 16 13 14 14 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 448 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A3000000000000000000000000000000000000000306080000000000000814000001E00000800000C0CC1980430C083000200880225525000820000212200088801086CC8082632C0959184700866C601C8D90798C8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-allyl-4-hydroxy-3-phenyl-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-phenyl-1-prop-2-enyl-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-phenyl-1-prop-2-enylquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-phenyl-1-prop-2-enylquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanyl-3-phenyl-1-prop-2-enyl-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-allyl-4-hydroxy-3-phenyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H15NO2/c1-2-12-19-15-11-7-6-10-14(15)17(20)16(18(19)21)13-8-4-3-5-9-13/h2-11,20H,1,12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YWWXWLRUZYYONF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.110278721 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H15NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCN1C2=CC=CC=C2C(=C(C1=O)C3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCN1C2=CC=CC=C2C(=C(C1=O)C3=CC=CC=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.110278721 21 0 0 0 0 0 0 0 1 -1