24991588 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 14 15 15 15 12 7 14 14 13 6 7 13 16 8 9 17 18 10 19 11 20 12 21 12 22 15 23 24 25 1 1 1 2 3 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 6 7 13 16 3 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 3.732 4.5981 6.3301 2 3.732 3.732 4.5981 2.866 4.5981 2.866 4.5981 3.732 2.866 5.4641 5.4641 3.732 4.8101 5.2087 2.3291 5.135 2.3291 5.135 6.0841 5.4641 4.8441 -3.5 2 2 1.5 0.5 -0.5 1 -1 -1 -2 -2 -2.5 1 2.5 3.5 1.12 0.4174 1.1077 -0.69 -0.69 -2.31 -2.31 3.5 4.12 3.5 3 8 8 8 8 8 8 5 6 6 8 9 10 11 7 8 9 10 11 12 12 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 263 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723000040000000000000000000000000000000000300000000000000000010000001E02000000000D02A19822320880000400980620D2080002000020050008880000028808A02281131082200024C00108880F80C0E00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(4-chlorophenyl)-2-cyano-ethyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-(4-chlorophenyl)-2-cyanoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(4-chlorophenyl)-2-cyanoethyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(4-chlorophenyl)-2-cyanoethyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(4-chlorophenyl)-2-cyano-ethyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-(4-chlorophenyl)-2-cyano-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H10ClNO2/c1-8(14)15-7-10(6-13)9-2-4-11(12)5-3-9/h2-5,10H,7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GYYOAXASULLOIV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 223.0400063 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H10ClNO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 223.65 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC(C#N)C1=CC=C(C=C1)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC(C#N)C1=CC=C(C=C1)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 223.0400063 15 1 0 1 0 0 0 0 1 -1