Mrv0541 02241222062D          
 
  7  6  0  0  0  0            999 V2000
   21.1411  -13.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8609  -13.9202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4250  -13.9202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1411  -12.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5869  -13.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2878  -13.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5867  -12.6784    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  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00124

> <DATABASE_NAME>
YMDB

> <SMILES>
NC(=O)NC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)

> <INCHI_KEY>
AVWRKZWQTYIKIY-UHFFFAOYSA-N

> <FORMULA>
C2H4N2O3

> <MOLECULAR_WEIGHT>
104.0648

> <EXACT_MASS>
104.022192004

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.038045032007751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbamoylcarbamic acid

> <ALOGPS_LOGP>
-1.29

> <JCHEM_LOGP>
-0.9018284759999999

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.752806874182085

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2047720627923737

> <JCHEM_PKA_STRONGEST_BASIC>
-9.854722082242152

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
19.563

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allophanic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00124

> <GENERIC_NAME>
urea-1-carboxylic acid

> <SYNONYMS>
Allophanate; Allophanic acid; Urea-1-carboxylate

$$$$