Mrv0541 05061311022D          

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    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032680

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(O)C(C)OC1=C(OC)C=C(CC=C)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7/c1-7-8-14-9-18(27-5)22(19(10-14)28-6)29-13(2)20(23)15-11-16(25-3)21(24)17(12-15)26-4/h7,9-13,20,23-24H,1,8H2,2-6H3

> <INCHI_KEY>
JJVOBQHHQSQIMW-UHFFFAOYSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.4535

> <EXACT_MASS>
404.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.81022801626462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.490608099

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.50378183647307

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.301029935358166

> <JCHEM_PKA_STRONGEST_BASIC>
-3.506069196323458

> <JCHEM_POLAR_SURFACE_AREA>
86.61000000000001

> <JCHEM_REFRACTIVITY>
109.63609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2,6-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3-hydroxy-4,5-dimethoxyphenyl)-1-propanol

> <CAS>
108907-57-9

$$$$