Mrv2104 03152215542D          

  7  6  0  0  0  0            999 V2000
    0.6187    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002355

> <DATABASE_NAME>
phytohub

> <SMILES>
CN(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)

> <INCHI_KEY>
FFDGPVCHZBVARC-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.121

> <EXACT_MASS>
103.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001918061655434511

> <JCHEM_AVERAGE_POLARIZABILITY>
10.472395594382878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dimethylamino)acetic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.0607825071662678

> <ALOGPS_LOGS>
0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8808127451470076

> <JCHEM_PKA_STRONGEST_BASIC>
9.691600277978429

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
26.0727

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylglycine

> <JCHEM_VEBER_RULE>
0

$$$$