253-51-0.mol
  Mrv0541 04091314182D          

 15 15  0  0  0  0            999 V2000
    1.0190   -0.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799   -0.0562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135   -1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -1.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542   -0.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0577    1.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601    0.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697   -0.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044044

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CNC(=O)C1=C(O)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO5/c11-5-1-2-7(12)6(3-5)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)

> <INCHI_KEY>
FBFATOOJCPDQOZ-UHFFFAOYSA-N

> <FORMULA>
C9H9NO5

> <MOLECULAR_WEIGHT>
211.1715

> <EXACT_MASS>
211.048072403

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.322396268004884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2,5-dihydroxyphenyl)formamido]acetic acid

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.5684148410000001

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.582534744067944

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9832091358974364

> <JCHEM_PKA_STRONGEST_BASIC>
-2.147840601774301

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
50.079499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2,5-dihydroxyphenyl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gentisursäure

> <CAS>
25351-24-0

$$$$