19588 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 8 8 7 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 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 15 15 15 8 14 14 14 15 29 5 6 7 16 9 17 18 8 10 19 20 21 11 22 23 24 12 25 13 26 13 27 28 30 31 32 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 4 5 6 7 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 26 27 28 29 30 31 32 4.5981 3.732 2.866 6.3301 7.1962 6.3301 5.4641 5.4641 7.1962 7.1962 5.4641 7.1962 6.3301 3.732 2 5.7932 7.4082 7.8067 5.7741 4.9272 5.1541 7.8162 7.1962 6.5762 7.7331 4.9272 7.7331 6.3301 2.866 1.69 1.4631 2.31 -0.25 -1.75 -0.25 0.75 1.25 -0.25 1.25 -0.75 2.25 -0.75 -1.75 -1.75 -2.25 -0.75 -0.75 0.44 0.6674 1.3577 1.7869 1.56 0.7131 2.25 2.87 2.25 -0.44 -2.06 -2.06 -2.87 0.37 -0.2131 -1.06 -1.2869 3 8 8 8 8 8 8 4 6 6 8 10 11 12 7 8 10 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 206 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00100000000D04809804320E82C004008802204218000208002020000888800E08890C262284311A88322024C21108A80780C0E00E80000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-sec-butylphenyl) N-methylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid (2-butan-2-ylphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-butan-2-ylphenyl) <I>N</I>-methylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-butan-2-ylphenyl) N-methylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-butan-2-ylphenyl) N-methylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methylcarbamic acid (2-sec-butylphenyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DIRFUJHNVNOBMY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.125928785 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H17NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C1=CC=CC=C1OC(=O)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C1=CC=CC=C1OC(=O)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.125928785 15 1 0 1 0 0 0 0 1 -1