64882133 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 17 8 8 8 7 7 7 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 3 -1 7 1 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 19 20 20 21 18 14 7 7 9 14 24 10 32 33 19 9 10 12 13 22 23 14 15 18 16 25 17 26 19 27 17 28 29 20 21 21 30 31 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 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 2 2.866 5.4641 6.3301 4.5981 7.1962 5.4641 5.4641 4.5981 6.3301 3.732 5.4641 3.732 3.732 4.5981 4.5981 3.732 2.866 4.5981 2.866 3.732 5.9316 6.7287 5.135 6.001 3.1951 5.135 4.5981 3.1951 2.3291 3.732 7.7331 7.1962 -0.75 0.75 -3.75 -2.25 0.75 2.25 -2.75 2.25 1.75 1.75 -0.75 3.25 2.25 0.25 -1.25 3.75 3.25 -1.25 -2.25 -2.25 -2.75 1.275 1.275 0.44 3.56 1.94 -0.94 4.37 3.56 -2.56 -3.37 1.94 2.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 11 11 12 13 15 16 18 19 20 9 12 13 15 18 16 17 19 17 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 388 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733000040000000000000000000000000000000000306000000000000000014000001E02140000000C0AC1982430C082D040008902255253008200002507002888810066CA082032C1D791842108609400C8CD871C88008E00004040000300000000808000060000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(aminomethyl)phenyl]-2-chloro-5-nitro-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(aminomethyl)phenyl]-2-chloro-5-nitrobenzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-(aminomethyl)phenyl]-2-chloro-5-nitrobenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(aminomethyl)phenyl]-2-chloro-5-nitrobenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(aminomethyl)phenyl]-2-chloranyl-5-nitro-benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(aminomethyl)phenyl]-2-chloro-5-nitro-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H12ClN3O3/c15-12-6-5-10(18(20)21)7-11(12)14(19)17-13-4-2-1-3-9(13)8-16/h1-7H,8,16H2,(H,17,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KMNQMRCAEZBJDZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.0567189 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H12ClN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.71 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)CN)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)CN)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.0567189 21 0 0 0 0 0 0 0 1 -1