Mrv0541 02241204472D          

 11 11  0  0  1  0            999 V2000
   -1.1501   -0.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2455

> <DATABASE_NAME>
t3db

> <SMILES>
N[C@H](C(O)=O)C1=CC(O)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/t4-/m0/s1

> <INCHI_KEY>
IRJCBFDCFXCWGO-BYPYZUCNSA-N

> <FORMULA>
C5H6N2O4

> <MOLECULAR_WEIGHT>
158.1121

> <EXACT_MASS>
158.03275669

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.423198106106613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2-(3-hydroxy-1,2-oxazol-5-yl)acetic acid

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-2.88833966629262

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.782657466864377

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0035734107150267

> <JCHEM_PKA_STRONGEST_BASIC>
6.944046798872321

> <JCHEM_POLAR_SURFACE_AREA>
109.58

> <JCHEM_REFRACTIVITY>
33.9752

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-amino(3-hydroxy-1,2-oxazol-5-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2455

> <NAME>
Ibotenic acid

> <CAS>
2552-55-8

> <SYNONYMS>
(alpha)-Ibotenic acid; 4-Isoxazoline-5-acetic acid, alpha-amino-3-oxo- (8ci); alpha-amino-2,3-dihydro-3-oxo-5-Isoxazoleacetic acid; alpha-amino-3-Hydroxy-5-isoxazoleacetic acid; Amanita muscaria; Ibotenate

> <TYPES>
Organic Compound; Amine; Mycotoxin; Fungal Toxin; Natural Compound

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