Molecule

ID:101142

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₃
Molecular Mass
178.1846
Exact Mass
178.06299418
Charge
0
InChI
InChI=1S/C10H10O3/c11-10(12)8-5-7-3-1-2-4-9(7)13-6-8/h1-4,8H,5-6H2,(H,11,12)
InChIKey
UGAGZMGJJFSKQM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1COc2c(C1)cccc2
Isomeric Smiles
C1(C(=O)O)Cc2c(OC1)cccc2
Calculated Properties
JChem
Acid pKa
4.0439997
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.21139699
LogD (pH = 7.4)
-1.4546077
Log P
1.6786836
Molar Refractivity
46.5177
Polarizability
18.168518
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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