Molecule

ID:44784

General Information
Structure
Molecular Formula
C₁₂H₁₄O₃
Molecular Mass
206.23776
Exact Mass
206.09429431
Charge
0
InChI
InChI=1S/C12H14O3/c13-11(14)12(15,10-7-4-8-10)9-5-2-1-3-6-9/h1-3,5-6,10,15H,4,7-8H2,(H,13,14)
InChIKey
ZHGXYXVTCLJDSI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1)(C1CCC1)O
Isomeric Smiles
C(C(=O)O)(c1ccccc1)(C1CCC1)O
Calculated Properties
JChem
Acid pKa
3.8927734
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5842779
LogD (pH = 7.4)
-1.0203712
Log P
2.1969395
Molar Refractivity
55.2115
Polarizability
21.779186
Polar Surface Area
57.53
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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