Mrv0541 02241203542D          

  9  8  0  0  0  0            999 V2000
   10.1574   -8.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3948   -7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2198   -7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3949   -8.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9781   -9.6691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824   -8.2426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323   -8.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323   -6.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2187   -8.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012265

> <DATABASE_NAME>
bmdb

> <SMILES>
CN(CC(O)=O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)

> <INCHI_KEY>
SREKYKXYSQMOIB-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O3

> <MOLECULAR_WEIGHT>
132.1179

> <EXACT_MASS>
132.053492132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.783793945558111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(C-hydroxycarbonimidoyl)(methyl)amino]acetic acid

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-2.11564067670224

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.055000728018713

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.641011177271759

> <JCHEM_PKA_STRONGEST_BASIC>
9.380130747777295

> <JCHEM_POLAR_SURFACE_AREA>
84.62000000000002

> <JCHEM_REFRACTIVITY>
40.3552

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[C-hydroxycarbonimidoyl(methyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012265

> <GENERIC_NAME>
N-Carbamoylsarcosine

$$$$