Mrv0541 02231220322D          

 12 11  0  0  1  0            999 V2000
   13.8290  -16.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0040  -16.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5915  -15.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5915  -16.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0040  -17.6309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5915  -18.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7666  -18.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540  -19.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3540  -17.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8290  -17.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2415  -16.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2415  -18.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006028

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1

> <INCHI_KEY>
HXFOXFJUNFFYMO-BYPYZUCNSA-N

> <FORMULA>
C6H10N2O4

> <MOLECULAR_WEIGHT>
174.1546

> <EXACT_MASS>
174.064056818

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.79725454187898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-carbamoyl-2-acetamidopropanoic acid

> <ALOGPS_LOGP>
-2.20

> <JCHEM_LOGP>
-2.208619235333333

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.66435396487789

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.635162083874951

> <JCHEM_PKA_STRONGEST_BASIC>
-1.42446093482538

> <JCHEM_POLAR_SURFACE_AREA>
109.49000000000001

> <JCHEM_REFRACTIVITY>
37.798700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-asparagine, N -acetyl-

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006028

> <GENERIC_NAME>
n-Acetylasparagine

> <SYNONYMS>
AcAsn; N-acetylasparagine; N2-Acetyl-L-asparagine

$$$$