70633647 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 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 3 -1 4 -1 26 1 1 1 1 1 2 2 7 7 7 8 8 8 9 9 10 11 11 12 13 13 14 15 15 15 3 4 5 6 10 15 9 19 20 11 21 22 10 12 13 12 14 16 14 17 18 23 24 25 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 2.9705 1.403 2.1044 2.4705 3.8365 3.4705 3.135 4.8671 3.135 2.269 4.001 4.001 2.269 3.135 0.5369 4.538 1.732 3.135 3.672 2.5981 4.8671 5.404 0.2269 0 0.8469 1.5675 0.866 6.352 0.366 1.732 1.366 0 7.352 4.352 6.352 5.852 4.852 5.852 4.852 4.352 5.852 6.162 4.542 3.732 7.662 7.662 3.732 4.662 6.389 5.542 5.3151 0.676 8 8 8 8 8 8 9 9 10 11 11 13 10 12 13 12 14 14 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0633800400000000000000000000000000000000000300000000000000000010000001E0010000000080C81900232C680400400800024424030820800202200088800076C880E262284F1DB81302064D01108E807B040000000400000040010000080000008002000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 hydron;4-methoxybenzene-1,3-diamine;sulfate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 hydron;4-methoxybenzene-1,3-diamine;sulfate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 hydron;4-methoxybenzene-1,3-diamine;sulfate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 hydron;4-methoxybenzene-1,3-diamine;sulfate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 hydron;4-methoxybenzene-1,3-diamine;sulfate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-amino-4-methoxy-phenyl)amine;hydron;sulfate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H10N2O.H2O4S/c1-10-7-3-2-5(8)4-6(7)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FDJQHYWUHGBBTO-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.03886763 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H11N2O5S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [H+].COC1=C(C=C(C=C1)N)N.[O-]S(=O)(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [H+].COC1=C(C=C(C=C1)N)N.[O-]S(=O)(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 150 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 235.03886763 15 0 0 0 0 0 0 0 3 -1