10391 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 8 8 9 9 10 10 11 11 12 12 13 10 7 4 7 16 5 14 15 8 9 7 10 17 18 11 19 12 20 21 22 13 23 13 24 25 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 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 5.4641 2.866 3.732 2.866 2.866 4.5981 3.732 3.732 2 4.5981 3.732 2 2.866 2.654 2.2554 4.269 4.8101 5.2087 4.269 1.4631 4.386 3.9875 4.269 1.4631 2.866 3.25 1.75 0.25 -0.25 -1.25 1.75 1.25 -1.75 -1.75 2.75 -2.75 -2.75 -3.25 0.3326 -0.3577 -0.06 1.1674 1.8577 -1.44 -1.44 3.3326 2.6423 -3.06 -3.06 -3.87 8 8 8 8 8 8 5 5 8 9 11 12 8 9 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 155 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C0722000040000000000000000000000000000000000300000000000000000010000001E02100000000C03C19844300082C000008802215210008200002000000888810806880820228091118420086096008888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-3-chloro-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloro-N-(phenylmethyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-3-chloropropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-3-chloropropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-chloranyl-N-(phenylmethyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-3-chloro-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JPYQFYIEOUVJDU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 197.0607417 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H12ClNO Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 197.66 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNC(=O)CCCl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNC(=O)CCCl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 197.0607417 13 0 0 0 0 0 0 0 1 -1