Molecule

ID:28603

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₄
Molecular Mass
208.21058
Exact Mass
208.07355886
Charge
0
InChI
InChI=1S/C11H12O4/c12-8-9-3-5-10(6-4-9)15-7-1-2-11(13)14/h3-6,8H,1-2,7H2,(H,13,14)
InChIKey
GKECISRCTNHSNA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OCCCC(=O)O
Isomeric Smiles
C(=O)(O)CCCOc1ccc(C=O)cc1
Calculated Properties
JChem
Acid pKa
3.9477174
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.02800366
LogD (pH = 7.4)
-1.6565518
Log P
1.5317341
Molar Refractivity
54.6442
Polarizability
20.813902
Polar Surface Area
63.6
Rotatable Bonds
6
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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