Mrv0541 01121421192D          

 15 15  0  0  0  0            999 V2000
    9.7846   -4.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   -4.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   -5.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3569   -3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3569   -3.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6424   -4.2592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9279   -3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0713   -4.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0701   -5.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -5.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -6.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2299   -4.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0549   -4.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 11  2  1  0  0  0  0
  9  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 12  1  0  0  0  0
 12  4  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 10  6  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D3577

> <DATABASE_NAME>
t3db

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

> <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>
CJCSPKMFHVPWAR-JTQLQIEISA-N

> <FORMULA>
C10H13NO4

> <MOLECULAR_WEIGHT>
211.2145

> <EXACT_MASS>
211.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.73358916638329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-1.3594803166154474

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.136101334364048

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7286926215142575

> <JCHEM_PKA_STRONGEST_BASIC>
9.847735184725035

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
53.791399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyldopa

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3577

> <NAME>
Methyldopa

> <CAS>
555-30-6

> <SYNONYMS>
(S)-(-)-alpha-Methyldopa; 3-Hydroxy-alpha-methyl-L-tyrosine; Aldomet; Aldometil; Aldomin; Alpha medopa; alpha-Methyl dopa; alpha-methyl-L-dopa; Alphamethyldopa; AMD; Dopamet; Hypolag; L-alpha-Methyldopa; L-Methyl Dopa; Medomet; Medopren; Novomedopa; Nu-Medopa

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Sympatholytic; Antihypertensive Agent; Metabolite; Synthetic Compound; Adrenergic alpha-2 Receptor Agonist

$$$$