Molecule

ID:61327

General Information
Structure
Molecular Formula
C₁₇H₁₄O₅
Molecular Mass
298.29006
Exact Mass
298.08412355
Charge
0
InChI
InChI=1S/C17H14O5/c1-20-12-4-6-14(21-2)10(7-12)8-16-17(19)13-5-3-11(18)9-15(13)22-16/h3-9,18H,1-2H3/b16-8-
InChIKey
ILJGSIJFCUNQRE-PXNMLYILSA-N
Canonic Smiles
COc1ccc(c(c1)/C=C/1\Oc2c(C1=O)ccc(c2)O)OC
Isomeric Smiles
C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(cc2)O
Calculated Properties
JChem
Acid pKa
7.651975
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.5803382
LogD (pH = 7.4)
2.3920214
Log P
2.5833664
Molar Refractivity
81.9536
Polarizability
30.92111
Polar Surface Area
64.99
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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