Mrv1652309272007392D          

  7  6  0  0  0  0            999 V2000
    0.7145    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4367

> <DATABASE_NAME>
t3db

> <SMILES>
N[C@@H](CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
MTCFGRXMJLQNBG-REOHCLBHSA-N

> <FORMULA>
C3H7NO3

> <MOLECULAR_WEIGHT>
105.0926

> <EXACT_MASS>
105.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.386631521233841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-3.8877352328917727

> <ALOGPS_LOGS>
0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.166073878847005

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.033990015469951

> <JCHEM_PKA_STRONGEST_BASIC>
8.931303956589883

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
22.040999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-serine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4367

> <NAME>
L-Serine

> <CAS>
56-45-1

> <SYNONYMS>
(-)-Serine; (2S)-2-amino-3-Hydroxypropanoic acid; (S)-(-)-Serine; (S)-(−)-serine; (S)-2-amino-3-hydroxy-Propanoate; (S)-2-amino-3-hydroxy-Propanoic acid; (S)-2-Amino-3-hydroxypropanoate; (S)-2-Amino-3-hydroxypropanoic acid; (S)-a-Amino-b-hydroxypropionate; (S)-a-Amino-b-hydroxypropionic acid; (S)-alpha-Amino-beta-hydroxypropionate; (S)-alpha-Amino-beta-hydroxypropionic acid; (S)-b-Amino-3-hydroxypropionate; (S)-b-Amino-3-hydroxypropionic acid; (S)-beta-Amino-3-hydroxypropionate; (S)-beta-Amino-3-hydroxypropionic acid; (S)-Serine; 2-Amino-3-hydroxypropanoate; 2-Amino-3-hydroxypropanoic acid; 3-Hydroxy-L-Alanine; b-Hydroxy-L-alanine; beta-Hydroxy-L-alanine; beta-Hydroxyalanine; L-(-)-Serine; L-(−)-serine; L-2-Amino-3-hydroxypropionic acid; L-3-Hydroxy-2-aminopropionate; L-3-Hydroxy-2-aminopropionic acid; L-3-Hydroxy-alanine; L-Ser; L-Serin; S; Ser; Serine

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Non-Essential Amino Acid

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