Mrv1652309032023502D          

  9  8  0  0  0  0            999 V2000
 9996.5643 9996.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8496 9995.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1319 9996.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4183 9995.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1319 9997.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2791 9995.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9939 9996.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7090 9995.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9939 9997.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  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
M  END
> <DATABASE_ID>
BMDB0000026

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)

> <INCHI_KEY>
JSJWCHRYRHKBBW-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O3

> <MOLECULAR_WEIGHT>
132.1179

> <EXACT_MASS>
132.053492132

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.071420624197588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(carbamoylamino)propanoic acid

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-1.4251617513333334

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.091837235034252

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.228429121891982

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0476463099600286

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
28.823300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ureidopropionic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000026

> <GENERIC_NAME>
Ureidopropionic acid

> <SYNONYMS>
3-(carbamoylamino)propanoate; 3-(carbamoylamino)propanoic acid; 3-Ureido-propionate; 3-ureidopropanoate; 3-ureidopropanoic acid; 3-Ureidopropionate; 3-Ureidopropionic acid; beta-Ureidopropionate; beta-Ureidopropionic acid; Carbamoyl-b-Ala-OH; Carbamoyl-beta-Ala-OH; N-(aminocarbonyl)-'b-Alanine; N-(aminocarbonyl)-b-alanine; N-(aminocarbonyl)-beta-Alanine; N-carbamoyl-b-alanine; N-Carbamoyl-beta-alanine; Ureidopropionate; Ureidopropionic acid

$$$$