Mrv1652304272018562D
9 9 0 0 0 0 999 V2000
1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 7 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
8 9 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01617
> <DATABASE_NAME>
YMDB
> <SMILES>
CCC1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
> <INCHI_KEY>
HXDOZKJGKXYMEW-UHFFFAOYSA-N
> <FORMULA>
C8H10O
> <MOLECULAR_WEIGHT>
122.1644
> <EXACT_MASS>
122.073164942
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
13.85867636702929
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-ethylphenol
> <ALOGPS_LOGP>
2.54
> <JCHEM_LOGP>
2.627670548666667
> <ALOGPS_LOGS>
-1.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.319334469148892
> <JCHEM_PKA_STRONGEST_BASIC>
-5.439522161866621
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
37.6811
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.15e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethylphenol
> <JCHEM_VEBER_RULE>
1
> <YMDB_ID>
YMDB01617
> <GENERIC_NAME>
4-Ethylphenol
> <SYNONYMS>
1-Ethyl-4-hydroxybenzene; 1-Hydroxy-4-ethylbenzene; 4-Ethylphenol; p-Ethylphenol; para-Ethylphenol; Paraethylphenol; Phenol, 4-ethyl-; Phenol, p-ethyl-
$$$$