Mrv0541 02241214532D
13 13 0 0 0 0 999 V2000
-1.0719 -0.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0719 -1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 -1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 -0.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3569 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 -2.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4559 1.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 1.8805 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.0748 2.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0719 2.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 11 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
M CHG 1 11 1
M END
> <DATABASE_ID>
FDB012751
> <DATABASE_NAME>
foodb
> <SMILES>
C[N+](C)(C)CCC1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1
> <INCHI_KEY>
PTOJXIKSKSASRB-UHFFFAOYSA-O
> <FORMULA>
C11H18NO
> <MOLECULAR_WEIGHT>
180.2667
> <EXACT_MASS>
180.138839203
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
21.451434736261138
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[2-(4-hydroxyphenyl)ethyl]trimethylazanium
> <ALOGPS_LOGP>
-2.42
> <JCHEM_LOGP>
-2.2625981501384125
> <ALOGPS_LOGS>
-4.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.092561188706226
> <JCHEM_PKA_STRONGEST_BASIC>
-5.462460003497303
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
67.2502
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.24e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
candicine
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB012751
> <GENERIC_NAME>
Candicine
$$$$