Mrv0541 04191212102D          

 17 16  0  0  1  0            999 V2000
    5.4359   -5.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359   -6.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -7.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -5.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -6.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -5.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925   -7.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1504   -5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8649   -5.9191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5793   -5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -5.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793   -4.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609   -6.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859   -6.6299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814   -7.3490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6477   -7.2561    0.0000 O   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
  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
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00190

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carbidopa

> <SYNONYMS>
Alpha-Methyldopahydrazine; C-DOPA; Carbidopa Anhydrous; Carbidopa Monohydrate; Carbidopum [INN-Latin]; MK-486; N-Aminomethyldopa

> <BRANDS>
Atamet; HMD; Lodosin; Lodosyn

> <CHEMICAL_FORMULA>
C10H16N2O5

> <MOLECULAR_WEIGHT>
244.2444

> <EXACT_MASS>
244.105921632

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O4.H2O/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);1H2/t10-;/m0./s1

> <INCHI_KEY>
InChIKey=QTAOMKOIBXZKND-PPHPATTJSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_ACIDIC_PKA>
9.29

> <JCHEM_LOGP>
-1.2

> <JCHEM_POLARIZABILITY>
21.81

> <JCHEM_POLAR_SURFACE_AREA>
115.81

> <JCHEM_REFRACTIVITY>
68.77

> <JCHEM_ROTATABLE_BOND_COUNT>
4

$$$$