Mrv1533004191519002D
8 7 0 0 0 0 999 V2000
1.7605 1.8414 0.0000 C 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 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341354
> <DATABASE_NAME>
hmdb
> <SMILES>
CNCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8)
> <INCHI_KEY>
AOKCDAVWJLOAHG-UHFFFAOYSA-N
> <FORMULA>
C5H11NO2
> <MOLECULAR_WEIGHT>
117.148
> <EXACT_MASS>
117.078978598
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
12.693540300311838
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(methylamino)butanoic acid
> <ALOGPS_LOGP>
-2.47
> <JCHEM_LOGP>
-2.66169326295796
> <ALOGPS_LOGS>
0.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.616821603266987
> <JCHEM_PKA_STRONGEST_BASIC>
10.60812610818843
> <JCHEM_POLAR_SURFACE_AREA>
49.33
> <JCHEM_REFRACTIVITY>
30.2324
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.41e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-(methylamino)butyric acid
> <JCHEM_VEBER_RULE>
0
$$$$