Molecule

ID:5275

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃
Molecular Mass
180.20048
Exact Mass
180.07864424
Charge
0
InChI
InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey
MLBCURLNKYKBEQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1c(C)cccc1C
Isomeric Smiles
C(=O)(COc1c(cccc1C)C)O
Calculated Properties
JChem
Acid pKa
4.042648
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.85181904
LogD (pH = 7.4)
-0.81369877
Log P
2.3204007
Molar Refractivity
48.6882
Polarizability
18.741308
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.07
LOG S
-2.19
Solubility (Water)
1.17e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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