Mrv1652305261923532D
7 6 0 0 0 0 999 V2000
1.6500 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 0.3020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 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
2 4 1 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>
MMDBc0030357
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)(N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
> <INCHI_KEY>
FUOOLUPWFVMBKG-UHFFFAOYSA-N
> <FORMULA>
C4H9NO2
> <MOLECULAR_WEIGHT>
103.1198
> <EXACT_MASS>
103.063328537
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
10.328292451659166
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-2-methylpropanoic acid
> <ALOGPS_LOGP>
-2.45
> <JCHEM_LOGP>
-2.4082153213259456
> <ALOGPS_LOGS>
0.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.577008004271203
> <JCHEM_PKA_STRONGEST_BASIC>
9.71978792993218
> <JCHEM_POLAR_SURFACE_AREA>
63.32
> <JCHEM_REFRACTIVITY>
25.210600000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.37e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
α-aminoisobutyric acid
> <JCHEM_VEBER_RULE>
0
$$$$