3128197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 3 -1 6 1 1 2 2 3 4 5 5 5 6 7 8 9 9 10 11 12 13 13 15 15 15 14 7 8 6 6 9 15 17 10 11 12 10 13 11 12 14 14 16 18 19 20 1 1 1 1 2 1 1 1 1 2 2 2 1 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 4.5981 6.9939 3.732 5.4641 2.866 4.5981 6.4103 6.4103 3.732 4.5981 5.4641 5.4641 3.732 4.5981 2 3.1951 2.866 1.69 1.4631 2.31 -2.25 -0.25 2.25 2.25 0.75 1.75 0.5547 -1.0547 0.25 0.75 0.25 -0.75 -0.75 -1.25 0.25 -1.06 1.37 0.7869 -0.06 -0.2869 8 8 8 8 8 8 8 8 8 8 2 2 7 8 9 9 10 11 12 13 7 8 11 12 10 13 11 12 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 261 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 000003718063B00004000000000000000000000000016000000030000000000000005801F000001C0214000000080A81162432C0B2D04000A101246243008200042117002098A028769A0860A2C1D2D194240860908048C807100000000000C00006000030000180000C000060000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-<I>N</I>-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloranyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-5-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7-chloro-4-nitro-benzofurazan-5-yl)-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H5ClN4O3/c1-9-4-2-3(8)5-6(11-15-10-5)7(4)12(13)14/h2,9H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BPSVRTPLRKLEPP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.0050177 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H5ClN4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.59 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=C(C2=NON=C2C(=C1)Cl)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=C(C2=NON=C2C(=C1)Cl)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 228.0050177 15 0 0 0 0 0 0 0 1 -1