54684102 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 37 38 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 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 9 35 8 4 5 8 6 11 10 22 23 9 13 8 9 12 14 24 25 15 26 17 18 16 27 28 29 30 16 31 32 19 33 20 34 21 36 21 37 38 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 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 34 35 36 37 38 4.666 6.3981 4.666 3.8 4.666 3.8 5.5321 5.5321 4.666 3.8 2.9061 6.3981 2.9061 3.8 2 2 6.3981 7.2641 7.2641 8.1301 8.1301 4.8781 5.2766 3.588 3.1894 2.9132 2.9132 3.18 3.8 4.42 1.4643 1.4643 5.8612 7.2641 4.1291 7.2641 8.6671 8.6671 2.5 -0.5 -0.5 0 -1.5 1 1 0 1.5 -2 -0.5347 1.5 1.5347 -3 -0.0208 1.0208 2.5 1 3 1.5 2.5 -2.0826 -1.3923 -1.4174 -2.1077 -1.1546 2.1546 -3 -3.62 -3 -0.3329 1.3329 2.81 0.38 2.81 3.62 1.19 2.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 7 7 11 12 12 13 15 17 18 19 20 4 8 6 11 9 13 8 9 15 17 18 16 16 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 423 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 00000371E07A3000000000000000000000000000000000000000306080000000000000814000001E00000800000C0CC1980432C083000200880225525000820000212200088801086CC8082632C0959184700866C601C8D90798C8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-phenyl-1-propyl-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-propyl-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-phenyl-1-propylquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-phenyl-1-propylquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanyl-3-phenyl-1-propyl-quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-phenyl-1-propyl-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H17NO2/c1-2-12-19-15-11-7-6-10-14(15)17(20)16(18(19)21)13-8-4-3-5-9-13/h3-11,20H,2,12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VJRTWEUTEIJBQW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.125928785 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H17NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN1C2=CC=CC=C2C(=C(C1=O)C3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN1C2=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 2021.10.14 279.125928785 21 0 0 0 0 0 0 0 1 -1