Mrv0541 05061310462D
10 10 0 0 0 0 999 V2000
2.1434 -1.2375 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
2.1434 -0.4125 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
0.0000 0.8250 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 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
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
7 2 1 0 0 0 0
7 4 2 0 0 0 0
7 5 1 0 0 0 0
8 3 1 0 0 0 0
8 4 1 0 0 0 0
8 6 2 0 0 0 0
9 5 2 0 0 0 0
9 6 1 0 0 0 0
10 9 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018471
> <DATABASE_NAME>
foodb
> <SMILES>
CCC1=CC(O)=CC(C)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-3-8-4-7(2)5-9(10)6-8/h4-6,10H,3H2,1-2H3
> <INCHI_KEY>
XTCHLXABLZQNNN-UHFFFAOYSA-N
> <FORMULA>
C9H12O
> <MOLECULAR_WEIGHT>
136.191
> <EXACT_MASS>
136.088815006
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
15.98201318312869
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-ethyl-5-methylphenol
> <ALOGPS_LOGP>
2.91
> <JCHEM_LOGP>
3.1410919379999998
> <ALOGPS_LOGS>
-1.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.229311444749152
> <JCHEM_PKA_STRONGEST_BASIC>
-5.47858877431893
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
42.722300000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.82e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-5-methylphenol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB018471
> <GENERIC_NAME>
3-Ethyl-5-methylphenol
$$$$