Molecule

ID:85000

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₄
Molecular Mass
232.23198
Exact Mass
232.07355886
Charge
0
InChI
InChI=1S/C13H12O4/c1-13(2)12(17-13)11(15)9-6-16-10-4-3-7(14)5-8(9)10/h3-6,12,14H,1-2H3
InChIKey
DQRBAQAWVBMNKP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1coc2c1cc(O)cc2)C1OC1(C)C
Isomeric Smiles
O1C(C1(C)C)C(=O)c1coc2ccc(cc12)O
Calculated Properties
JChem
Acid pKa
9.001406
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9497769
LogD (pH = 7.4)
1.9392422
Log P
1.9499129
Molar Refractivity
60.5695
Polarizability
24.538912
Polar Surface Area
62.97
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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