8808 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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 6 6 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 2 3 4 7 26 8 14 15 7 11 9 10 12 16 13 17 12 13 18 19 20 21 22 23 24 25 1 2 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 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 26 3 3 2 4 3.866 3.866 3 3.866 4.732 3 3.866 4.732 3 4.732 3 5.269 2.4631 5.269 2.4631 5.042 5.269 4.422 3.31 2.4631 2.69 2.4631 -2.345 -3.345 -2.345 -2.345 3.155 -0.845 -1.345 2.155 1.655 1.655 0.155 0.655 0.655 3.655 3.655 1.965 1.965 0.345 0.345 3.1181 3.965 4.1919 4.1919 3.965 3.1181 -3.655 8 8 8 8 8 8 8 8 9 10 11 11 9 10 12 13 12 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 313 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0733000400000000000000000000000000000000000300000000000000000010000001C0008480000080881100432C083000080820024424030820000210200088800086488082022C0919184200860800048C8071000000000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(dimethylamino)phenyl]iminosulfamic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(dimethylamino)phenyl]iminosulfamic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(dimethylamino)phenyl]iminosulfamic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(dimethylamino)phenyl]iminosulfamic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(dimethylamino)phenyl]iminosulfamic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(dimethylamino)phenyl]iminosulfamic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H11N3O3S/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14/h3-6H,1-2H3,(H,12,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FLTYACUMGDVPLP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.05211239 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H11N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 229.05211239 15 0 0 0 0 0 0 0 1 1