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1571-69-3 | Benzoic acid, 3,4-diamino-, sulfate (1:1)
CAS No: 1571-69-3 Catalog No: AG001P7H MDL No:
Product Description
Catalog Number:
AG001P7H
Chemical Name:
Benzoic acid, 3,4-diamino-, sulfate (1:1)
CAS Number:
1571-69-3
Molecular Formula:
C7H10N2O6S
Molecular Weight:
250.2291
IUPAC Name:
3,4-diaminobenzoic acid;sulfuric acid
InChI:
InChI=1S/C7H8N2O2.H2O4S/c8-5-2-1-4(7(10)11)3-6(5)9;1-5(2,3)4/h1-3H,8-9H2,(H,10,11);(H2,1,2,3,4)
InChI Key:
LJOXMWDVRIBUJM-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)O.OC(=O)c1ccc(c(c1)N)N
NSC Number:
60732
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.026g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
250.225g/mol
Monoisotopic Mass:
250.026g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
172A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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