Molecule

ID:21718

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-7-3-5-9(6-4-7)13-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
InChIKey
BTQZPXFENISXER-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Oc1ccc(cc1)C
Isomeric Smiles
C(=O)(C(Oc1ccc(cc1)C)C)O
Calculated Properties
JChem
Acid pKa
3.9168112
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.78624797
LogD (pH = 7.4)
-0.82908124
Log P
2.3757434
Molar Refractivity
48.1409
Polarizability
18.81397
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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