69934950 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 17 8 7 7 7 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 10 6 7 10 8 9 11 12 33 34 8 19 20 9 21 22 23 24 25 26 12 13 14 15 27 16 28 17 29 30 31 32 18 35 18 36 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 1 1 2 1 1 1 1 2 1 1 1 12 5 15 10 27 2 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 2.866 2 2.866 2.866 3.732 2 3.732 2 3.732 2.866 2.866 3.732 3.732 2 4.5981 3.732 2 2.866 1.788 1.3894 4.3426 3.9441 1.3894 1.788 3.9441 4.3426 4.269 4.269 1.4631 4.2881 5.135 4.9081 4.269 3.1951 4.269 1.4631 -4.405 3.095 1.595 -0.405 4.095 1.095 1.095 0.095 0.095 2.595 -1.405 3.095 -1.905 -1.905 2.595 -2.905 -2.905 -3.405 1.6776 0.9873 0.9873 1.6776 0.2027 -0.4876 -0.4876 0.2027 3.405 -1.595 -1.595 2.0581 2.285 3.1319 4.405 4.405 -3.215 -3.215 8 8 5 8 8 8 8 11 11 12 13 14 16 17 13 14 5 16 17 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 284 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07320000400000000000000000000000000000000003C4000000000000000010000001E0210000000082AC1902432C083400000880025525000820000210700088881886688086022C19391942008609600C8C8071000000000004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-1-[4-(4-chlorophenyl)-1-piperazinyl]-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azanyl-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-1-[4-(4-chlorophenyl)piperazino]propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H18ClN3O/c1-10(15)13(18)17-8-6-16(7-9-17)12-4-2-11(14)3-5-12/h2-5,10H,6-9,15H2,1H3/t10-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DHNJHTNHRSEXEY-JTQLQIEISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.1138399 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H18ClN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.75 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)N1CCN(CC1)C2=CC=C(C=C2)Cl)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)N1CCN(CC1)C2=CC=C(C=C2)Cl)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.1138399 18 1 1 0 0 0 0 0 1 -1