Molecule

ID:91120

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₃
Molecular Mass
178.1846
Exact Mass
178.06299418
Charge
0
InChI
InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)
InChIKey
KMQLIDDEQAJAGJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)CCC(=O)O
Isomeric Smiles
O=C(CCC(=O)c1ccccc1)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.74
LogD (pH = 5.5)
-0.05
Log P
1.36
Rotatable Bonds
4
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.11
Polar Surface Area
54.37
Polarizability
18.22
Molar Refractivity
47.35
LOG S
-1.52
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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