Mrv1652304282018282D          

 13 13  0  0  0  0            999 V2000
10000.5097 9999.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2239 9999.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.922610000.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.096910000.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.081310000.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0813 9997.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7942 9999.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0797 9999.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3653 9999.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3652 9998.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0796 9998.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7942 9998.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3678 9997.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  5  1  0  0  0  0
 11  6  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017617

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=C(O)C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3

> <INCHI_KEY>
MRBKEAMVRSLQPH-UHFFFAOYSA-N

> <FORMULA>
C11H16O2

> <MOLECULAR_WEIGHT>
180.2435

> <EXACT_MASS>
180.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
20.416720684411416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-tert-butyl-4-methoxyphenol

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.057065499333333

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.574961971922137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.810951591277619

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
53.16799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-tert-butyl-4-hydroxyanisole

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-tert-Butyl-4-methoxyphenol

> <CAS>
121-00-6

> <SYNONYMS>
4-methoxy-2-tert-butylphenol

$$$$