Mrv0541 05061312152D          

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    2.4499    8.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9282    5.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034071

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCC1=CC=C(CCC2=CC(OC)=C(O)C=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-18-13-14-19(24-18)12-10-17-11-15-20(22)21(16-17)23-2/h11,13-16,22H,3-10,12H2,1-2H3

> <INCHI_KEY>
LUISKKSBOJYGAL-UHFFFAOYSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.4611

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.85485983671536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-4-[2-(5-octylfuran-2-yl)ethyl]phenol

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
6.342206812666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.235554189355122

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2878667049849764

> <JCHEM_POLAR_SURFACE_AREA>
42.6

> <JCHEM_REFRACTIVITY>
98.6649

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[2-(5-octylfuran-2-yl)ethyl]phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-5-octylfuran

> <CAS>
143114-92-5

$$$$