54686489 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 4 5 5 6 6 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 8 35 7 5 7 10 7 8 9 6 11 8 13 12 22 23 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 2 1 2 1 1 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 5.5321 3.8 3.8 5.5321 4.666 6.3981 4.666 2.9061 7.2641 2.9061 3.8 2 2 7.2641 8.1301 8.1301 8.9962 8.9962 6.7966 5.9996 4.8781 5.2766 2.9132 2.9132 3.49 3.2631 4.11 1.4643 1.4643 6.7272 8.1301 4.1291 8.1301 9.5331 9.5331 2.095 -0.905 -0.905 0.595 -0.405 0.595 -0.405 1.095 1.095 -1.905 -0.9397 0.595 1.1297 -2.405 -0.4258 0.6158 -0.405 1.095 -0.905 0.595 -0.405 1.57 1.57 -2.4876 -1.7973 -1.5596 1.7496 -1.8681 -2.715 -2.9419 -0.7379 0.9279 -0.715 1.715 2.405 -1.525 0.905 -0.715 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 11 12 12 13 15 17 18 19 20 5 7 7 8 6 11 8 13 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 00000371E07A3000000000000000000000000000000000000000306080000000000000814000001E00000800000C0CC1980432C083000200880225525000820000212200088801086CC8082632C0919184700866C601C8D90798C8A08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-1-ethyl-4-hydroxy-quinolin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-4-hydroxy-3-(phenylmethyl)-2-quinolinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-1-ethyl-4-hydroxyquinolin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-1-ethyl-4-hydroxyquinolin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-ethyl-4-oxidanyl-3-(phenylmethyl)quinolin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzyl-1-ethyl-4-hydroxy-carbostyril InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H17NO2/c1-2-19-16-11-7-6-10-14(16)17(20)15(18(19)21)12-13-8-4-3-5-9-13/h3-11,20H,2,12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZEQHGHSCUUMRBK-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 2021.10.14 279.125928785 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 CCN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=CC=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C2=CC=CC=C2C(=C(C1=O)CC3=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