Mrv0541 05061308282D          

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    0.7145    2.0625    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
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    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029349

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C(CC1=CC(O)=C(O)C=C1)OC(=O)\C=C/C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4-

> <INCHI_KEY>
XHALVRQBZGZHFE-DAXSKMNVSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.3414

> <EXACT_MASS>
374.100167552

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.64905450851825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.150020337

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.548055255956383

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.943147231677365

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283762279800144

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
95.7192

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl rosmarinate

> <CAS>
99353-00-1

$$$$