67099621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 6 7 9 5 6 8 9 7 15 16 17 18 19 20 10 11 12 21 13 22 14 23 14 24 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 4 5 6 8 9 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 3.9021 4.4021 2 3.9021 4.9021 3.5931 5.2111 3.9021 2.9511 3.0361 4.7681 3.0361 4.7681 3.9021 4.8373 5.5086 3.2831 3.0267 5.7775 5.5211 2.4992 5.3051 2.4992 5.3051 -2.7694 2.7694 0.6125 1.2306 1.2306 2.1816 2.1816 0.2306 0.9216 -0.2694 -0.2694 -1.2694 -1.2694 -1.7694 0.614 1.1017 2.7186 1.9295 1.9295 2.7186 0.0406 0.0406 -1.5794 -1.5794 3 8 8 8 8 8 8 4 8 8 10 11 12 13 9 10 11 12 13 14 14 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 251 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0722000040000000000000000000000000120000000300000000000000000010000001E02000000000E02A1982230008000040090062042000002000020050008880000028808A02281131082200024C00108880F80C0E00F84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)tetrahydrofuran-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)-3-oxolanecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)oxolane-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)oxolane-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)oxolane-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-chlorophenyl)tetrahydrofuran-3-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H10ClNO/c12-10-3-1-9(2-4-10)11(7-13)5-6-14-8-11/h1-4H,5-6,8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OWPDMALZXSUTKT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 207.0450916 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H10ClNO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 207.65 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCC1(C#N)C2=CC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCC1(C#N)C2=CC=C(C=C2)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 2021.05.07 207.0450916 14 1 0 1 0 0 0 0 1 -1