2983964 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 33 34 35 36 37 38 39 17 8 8 7 6 6 6 6 6 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 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 13 15 15 16 16 17 18 18 19 19 20 20 21 14 11 12 11 9 10 11 6 7 22 23 8 24 25 9 26 27 10 28 29 30 31 32 33 14 16 14 15 18 17 19 17 34 35 20 36 21 37 21 38 39 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 2 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 7.6112 5.8792 5.0132 4.1472 2 2.5 2.3653 3.4888 3.3209 4.2219 5.0132 6.7452 8.4773 7.6112 8.4773 6.7452 7.6112 9.3712 9.3712 10.2773 10.2773 1.4877 1.5455 1.9075 2.5463 2.319 1.7523 3.2623 4.0011 3.7754 3.0109 4.5319 4.8143 6.2083 7.6112 9.364 9.364 10.813 10.813 -1.1786 -0.1786 1.3214 -0.1786 -0.841 -1.707 0.0899 -1.856 0.3847 -1.1758 0.3214 0.3214 0.3214 -0.1786 1.3214 1.3214 1.8214 -0.2133 1.856 0.3005 1.3422 -0.4917 -1.2627 -1.8897 -2.3252 0.7082 0.1823 -2.4332 -2.2053 0.8064 0.9216 -1.7128 -0.9931 1.6314 2.4414 -0.8333 2.476 -0.0115 1.6542 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 13 15 15 16 18 19 20 14 16 14 15 18 17 19 17 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 355 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000040000000000000000000000000000000000306000000580000000C15000001E02000000000C06C19824300EC30004008802204218000208002024400888000E0B880C262385B31A8C322024C61188A80790C0B00EA0000120001108004000024000221000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-chloro-2-naphthyl) azepane-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-azepanecarboxylic acid (1-chloro-2-naphthalenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-chloronaphthalen-2-yl) azepane-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-chloronaphthalen-2-yl) azepane-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1-chloranylnaphthalen-2-yl) azepane-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 azepane-1-carboxylic acid (1-chloro-2-naphthyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H18ClNO2/c18-16-14-8-4-3-7-13(14)9-10-15(16)21-17(20)19-11-5-1-2-6-12-19/h3-4,7-10H,1-2,5-6,11-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UORJLHZRDSWHPM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.1026065 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H18ClNO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCCN(CC1)C(=O)OC2=C(C3=CC=CC=C3C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCCN(CC1)C(=O)OC2=C(C3=CC=CC=C3C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.1026065 21 0 0 0 0 0 0 0 1 1