Mrv0541 05061305292D          

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   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  4  2  0  0  0  0
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 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024781

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=O)OC(CCC2=CC(O)=C(OC)C=C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O5/c1-18-12-8-11(20-15(17)9-12)5-3-10-4-6-14(19-2)13(16)7-10/h4,6-7,9,11,16H,3,5,8H2,1-2H3

> <INCHI_KEY>
QQLVNWDQIUZGJM-UHFFFAOYSA-N

> <FORMULA>
C15H18O5

> <MOLECULAR_WEIGHT>
278.3004

> <EXACT_MASS>
278.115423686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.24931290039882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.0947892880000003

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.42644774915038

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.904489916983517

> <JCHEM_PKA_STRONGEST_BASIC>
-4.535259747510902

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
74.8392

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-4-methoxy-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
11-Hydroxy-12-methoxydihydrokawain

> <CAS>
38146-59-7

$$$$