Mrv1652305271900312D          

 11 10  0  0  0  0            999 V2000
   14.3727   -6.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5150   -6.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2293   -4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6583   -5.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0871   -5.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3727   -6.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9438   -6.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0871   -4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8017   -6.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5160   -5.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2293   -5.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022337

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C(/C)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+

> <INCHI_KEY>
WRUSVQOKJIDBLP-HWKANZROSA-N

> <FORMULA>
C7H11NO3

> <MOLECULAR_WEIGHT>
157.1671

> <EXACT_MASS>
157.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.97497515941016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E)-2-methylbut-2-enamido]acetic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.2098495370000003

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.789016254103654

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.09123447046491

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48813886941777895

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
40.1255

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2E)-2-methylbut-2-enamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022337

> <GENERIC_NAME>
Tiglylglycine

$$$$