Mrv1652309032023562D          

 14 14  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 12  2  1  0  0  0  0
 10  3  1  0  0  0  0
  4  3  1  0  0  0  0
  1  5  1  0  0  0  0
  5  3  2  0  0  0  0
  2 13  1  0  0  0  0
 13  4  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 11  6  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3028

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

> <INCHI_KEY>
WTDRDQBEARUVNC-LURJTMIESA-N

> <FORMULA>
C9H11NO4

> <MOLECULAR_WEIGHT>
197.1879

> <EXACT_MASS>
197.068807845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.90987044668941

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

> <JCHEM_LOGP>
-1.7921814507627933

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.686049362161093

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.650696949850563

> <JCHEM_PKA_STRONGEST_BASIC>
9.055027392905787

> <JCHEM_POLAR_SURFACE_AREA>
103.77999999999999

> <JCHEM_REFRACTIVITY>
49.07810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
levodopa

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3028

> <NAME>
L-Dopa

> <CAS>
59-92-7

> <SYNONYMS>
(-)-3-(3,4-dihydroxyphenyl)-L-alanine; (-)-Dopa; (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate; (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid; (−)-3-(3,4-dihydroxyphenyl)-L-alanine; (−)-dopa; 3,4-Dihydroxy-L-phenylalanine; 3,4-Dihydroxyphenyl-L-alanine; 3,4-Dihydroxyphenylalanine; 3-(3,4-Dihydroxyphenyl)-L-alanine; 3-Hydroxy-L-tyrosine; b-(3,4-Dihydroxyphenyl)-a-L-alanine; b-(3,4-Dihydroxyphenyl)-L-alanine; b-(3,4-Dihydroxyphenyl)alanine; Bendopa; beta-(3,4-Dihydroxyphenyl)-alpha-L-alanine; beta-(3,4-Dihydroxyphenyl)-L-alanine; beta-(3,4-Dihydroxyphenyl)alanine; Bidopal; Cidandopa; Dihydroxy-L-phenylalanine; Dihydroxyphenylalanine; Dopaflex; Dopaidan; Dopal; Dopalina; Dopar; Doparkine; Doparl; Dopasol; Dopaston; Dopastone; Dopastral; Dopicar; Doprin; Eldopal; Eldopar; Eldopatec; Eurodopa; Helfo-dopa; Insulamina; L-(-)-Dopa; L-3,4-dihydroxyphenylalanine; L-3-(3,4-Dihydroxyphenyl)-Alanine; L-4-5-Dihydroxyphenylalanine; L-b-(3,4-Dihydroxyphenyl)-a-alanine; L-beta-(3,4-Dihydroxyphenyl)-alpha-alanine; L-beta-(3,4-Dihydroxyphenyl)alanine; L-Dihydroxyphenylalanine; Laradopa; Larodopa; Ledopa; Levedopa; Levodopa; Levodopum; Levopa; Maipedopa; Parda; Pardopa; Prodopa; Syndopa; Veldopa; Weldopa; β-(3,4-dihydroxyphenyl)alanine

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Antiparkinson Agent; Dopamine Agent; Antidyskinetic; Metabolite; Natural Compound

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