968
  Mrv0541 02231215082D          

 15 15  0  0  1  0            999 V2000
    4.9509    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00968

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methyldopa

> <SYNONYMS>
Alpha medopa; Alphamethyldopa; AMD; L-Methyl Dopa; α-methyl-L-dopa

> <BRANDS>
Aldomet; Aldometil; Aldomin; Aldoril; Baypresol; Becanta; Dopamet; Dopatec; Dopegyt; Grospisk; Hyperpax; Hypolag; Medomet; Medopa; Medopal; Medopren; Methoplain; Novomedopa; Nu-Medopa; Presinol; Presolisin; Sedometil; Sembrina

> <CHEMICAL_FORMULA>
C10H13NO4

> <MOLECULAR_WEIGHT>
211.2145

> <EXACT_MASS>
211.084457909

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=CJCSPKMFHVPWAR-JTQLQIEISA-N

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

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
9.14

> <ALOGPS_LOGP>
-2

> <JCHEM_LOGP>
-1.4

> <ALOGPS_LOGS>
-2

> <JCHEM_POLARIZABILITY>
20.78

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
53.79

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

$$$$