56851827 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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 14 14 14 13 7 14 10 5 6 10 15 7 16 17 8 9 18 19 11 20 12 21 13 22 13 23 24 25 26 1 1 1 3 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 4 5 6 10 15 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 26 3.732 5.4641 2 3.732 4.5981 3.732 4.5981 2.866 4.5981 2.866 2.866 4.5981 3.732 5.4641 3.732 4.8101 5.2087 4.386 3.9875 2.3291 5.135 2.3291 5.135 6.0841 5.4641 4.8441 -3.5 2.5 1.5 0.5 1 -0.5 2 -1 -1 1 -2 -2 -2.5 3.5 1.12 0.4174 1.1077 2.5826 1.8923 -0.69 -0.69 -2.31 -2.31 3.5 4.12 3.5 3 8 8 8 8 8 8 4 6 6 8 9 11 12 5 8 9 11 12 13 13 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 203 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C0722000040000000000000000000000000000000000300000000000000000010000001E02000000000D02A1982232008000040090062042000002000020050008880000028808A02281131080200024800008880F80C0E00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-methoxy-butanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-methoxybutanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-methoxybutanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-methoxybutanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-methoxy-butanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-methoxy-butyronitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H12ClNO/c1-14-7-6-10(8-13)9-2-4-11(12)5-3-9/h2-5,10H,6-7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MCYSDIKWZUXELK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 209.0607417 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H12ClNO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 209.67 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCC(C#N)C1=CC=C(C=C1)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCC(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 33 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 209.0607417 14 1 0 1 0 0 0 0 1 -1