Molecule

ID:21832

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-7-4-3-5-9(8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey
AVDBMBYECMTQJQ-UHFFFAOYSA-N
Canonic Smiles
Cc1c(OCC(=O)O)cccc1C
Isomeric Smiles
c1(c(OCC(=O)O)cccc1C)C
Calculated Properties
JChem
Acid pKa
4.027915
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8377008
LogD (pH = 7.4)
-0.82243943
Log P
2.3204007
Molar Refractivity
48.6882
Polarizability
18.740362
Polar Surface Area
46.53
Rotatable Bonds
3
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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