Mrv1652309092222312D
14 14 0 0 0 0 999 V2000
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
2 7 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341236
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1=CC=C(NC(C)(C)C(O)=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO2/c1-8-4-6-9(7-5-8)12-11(2,3)10(13)14/h4-7,12H,1-3H3,(H,13,14)
> <INCHI_KEY>
SDRDMLFVFFTPAW-UHFFFAOYSA-N
> <FORMULA>
C11H15NO2
> <MOLECULAR_WEIGHT>
193.246
> <EXACT_MASS>
193.110278727
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
21.195088089069472
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-methyl-2-[(4-methylphenyl)amino]propanoic acid
> <JCHEM_LOGP>
1.3695270403401805
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.676480205156402
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.004493622028942
> <JCHEM_PKA_STRONGEST_BASIC>
5.736910032793013
> <JCHEM_POLAR_SURFACE_AREA>
49.33
> <JCHEM_REFRACTIVITY>
56.5848
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-[(4-methylphenyl)amino]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$