Mrv0541 02241221462D          
 
 10  9  0  0  1  0            999 V2000
   17.0398  -13.4183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7823  -13.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3088  -13.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0436  -14.3614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7289  -13.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7823  -12.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6234  -13.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6197  -14.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8658  -13.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8646  -14.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006065

> <DATABASE_NAME>
chemdb

> <SMILES>
N[C@@H](CC(=O)NO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1

> <INCHI_KEY>
ZBYVTTSIVDYQSO-REOHCLBHSA-N

> <FORMULA>
C4H8N2O4

> <MOLECULAR_WEIGHT>
148.1173

> <EXACT_MASS>
148.048406754

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
12.576838029371462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(hydroxycarbamoyl)propanoic acid

> <ALOGPS_LOGP>
-3.13

> <JCHEM_LOGP>
-4.290553722492108

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.972104612926445

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.772789509646313

> <JCHEM_PKA_STRONGEST_BASIC>
8.053615238851105

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
30.119500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-aspartic acid β-hydroxamate

> <JCHEM_VEBER_RULE>
0

> <NAME>
HYDROXYLATED LECITHIN

> <CAS>
8029-76-3

> <SYNONYMS>
Lecithins, hydroxylated

$$$$