Molecule

ID:86069

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂O₅
Molecular Mass
236.22068
Exact Mass
236.06847348
Charge
0
InChI
InChI=1S/C12H12O5/c1-17-10-4-2-8(3-5-10)6-9(12(15)16)7-11(13)14/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
InChIKey
HZRZZPNSLQASGS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=C(\C(=O)O)/CC(=O)O
Isomeric Smiles
O=C(/C(=C\c1ccc(cc1)OC)/CC(=O)O)O
Calculated Properties
JChem
Acid pKa
3.1572578
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.347419
LogD (pH = 7.4)
-5.1552296
Log P
1.4982923
Molar Refractivity
60.1466
Polarizability
22.973192
Polar Surface Area
83.83
Rotatable Bonds
5
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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