Mrv1533004171516192D
16 16 0 0 0 0 999 V2000
0.0000 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.8250 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 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 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
0.7145 -1.2375 0.0000 O 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 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 O 0 5 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
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
7 13 1 0 0 0 0
5 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
M CHG 2 2 1 16 -1
M END
> <DATABASE_ID>
HMDB0341424
> <DATABASE_NAME>
hmdb
> <SMILES>
C[N+](C)(C)C(CC1=CC=C(O)C=C1)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)
> <INCHI_KEY>
KDVBLCRQNNLSIV-UHFFFAOYSA-N
> <FORMULA>
C12H17NO3
> <MOLECULAR_WEIGHT>
223.272
> <EXACT_MASS>
223.120843411
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
23.553392576784958
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2-(trimethylazaniumyl)propanoate
> <ALOGPS_LOGP>
-0.89
> <JCHEM_LOGP>
-2.572658554138412
> <ALOGPS_LOGS>
-3.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.500316129360852
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1588793477917885
> <JCHEM_PKA_STRONGEST_BASIC>
-5.9584511808160885
> <JCHEM_POLAR_SURFACE_AREA>
60.36
> <JCHEM_REFRACTIVITY>
83.91720000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.44e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-2-(trimethylammonio)propanoate
> <JCHEM_VEBER_RULE>
0
$$$$