3-Methylcrotonylglycine.mol
Mrv1652305261923582D
11 10 0 0 0 0 999 V2000
1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
1 5 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
2 6 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022057
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CC(=O)NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)
> <INCHI_KEY>
PFWQSHXPNKRLIV-UHFFFAOYSA-N
> <FORMULA>
C7H11NO3
> <MOLECULAR_WEIGHT>
157.1671
> <EXACT_MASS>
157.073893223
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
15.786354849510554
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3-methylbut-2-enamido)acetic acid
> <ALOGPS_LOGP>
0.02
> <JCHEM_LOGP>
0.05766031933333371
> <ALOGPS_LOGS>
-1.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.847161126120916
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.091235532662606
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5390016178424107
> <JCHEM_POLAR_SURFACE_AREA>
66.4
> <JCHEM_REFRACTIVITY>
40.050399999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.64e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3-methylbut-2-enamido)acetic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022057
> <GENERIC_NAME>
3-Methylcrotonylglycine
$$$$