Mrv1572004191601262D          

 15 14  0  0  0  0            999 V2000
   -0.5001    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001   -0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5001    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -1.9388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    0.5362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143    1.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004541

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(O)(=O)=O.COC1=C(N)C=C(N)C=C1

> <INCHI_IDENTIFIER>
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)

> <INCHI_KEY>
FDJQHYWUHGBBTO-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O5S

> <MOLECULAR_WEIGHT>
236.24

> <EXACT_MASS>
236.046692668

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
14.60027124556325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxybenzene-1,3-diamine; sulfuric acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.1577226423333331

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.707981084819111

> <JCHEM_POLAR_SURFACE_AREA>
61.269999999999996

> <JCHEM_REFRACTIVITY>
41.922000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4 diaminoanisole; sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,4-Diaminoanisole sulfate

> <CAS>
39156-41-7

> <SYNONYMS>
1,3-Benzenediamine, 4-methoxy-, sulfate (1:1)

$$$$