Mrv1652306061823312D          

 16 16  0  0  1  0            999 V2000
   15.4489   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489   -5.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7332   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7332   -6.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0175   -5.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0175   -5.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3019   -4.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3019   -6.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8802   -5.0992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5959   -4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3016   -5.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5959   -3.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3037   -5.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4667   -5.6856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2579   -6.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  9  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
 10 15  1  1  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016604

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@](CC1=CC(O)=C(O)C=C1)(NN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
TZFNLOMSOLWIDK-JTQLQIEISA-N

> <FORMULA>
C10H14N2O4

> <MOLECULAR_WEIGHT>
226.2292

> <EXACT_MASS>
226.095356946

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.806808336346297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-1.2078362008406989

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.28650563164388

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3544595300449216

> <JCHEM_PKA_STRONGEST_BASIC>
5.663329899668677

> <JCHEM_POLAR_SURFACE_AREA>
115.80999999999999

> <JCHEM_REFRACTIVITY>
68.7683

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbidopa

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carbidopa

> <CAS>
28860-95-9

$$$$