Mrv1533004241504202D
10 9 0 0 0 0 999 V2000
1.0461 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341274
> <DATABASE_NAME>
hmdb
> <SMILES>
NC(=O)NCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O3/c6-5(10)7-3-1-2-4(8)9/h1-3H2,(H,8,9)(H3,6,7,10)
> <INCHI_KEY>
QYTWIMMLQKHPGL-UHFFFAOYSA-N
> <FORMULA>
C5H10N2O3
> <MOLECULAR_WEIGHT>
146.146
> <EXACT_MASS>
146.06914219
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
14.129528111763893
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(carbamoylamino)butanoic acid
> <ALOGPS_LOGP>
-1.01
> <JCHEM_LOGP>
-1.1365005463333335
> <ALOGPS_LOGS>
-0.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.2187521107331
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.384970345180461
> <JCHEM_PKA_STRONGEST_BASIC>
-1.7262874366196024
> <JCHEM_POLAR_SURFACE_AREA>
92.42
> <JCHEM_REFRACTIVITY>
33.5783
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.89e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-(carbamoylamino)butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$