Molecule

ID:101540

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₃
Molecular Mass
178.1846
Exact Mass
178.06299418
Charge
0
InChI
InChI=1S/C10H10O3/c11-10(12)8-5-1-3-7-4-2-6-13-9(7)8/h1,3,5H,2,4,6H2,(H,11,12)
InChIKey
LOFOWPRKKPHPDW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1OCCC2
Isomeric Smiles
c1(c2OCCCc2ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7195535
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.1776991
LogD (pH = 7.4)
-1.3398751
Log P
1.9576147
Molar Refractivity
47.688
Polarizability
18.069824
Polar Surface Area
46.53
Rotatable Bonds
1
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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