Molecule

ID:16552

General Information
Structure
Molecular Formula
C₁₁H₁₀O₃
Molecular Mass
190.1953
Exact Mass
190.06299418
Charge
0
InChI
InChI=1S/C11H10O3/c1-6-3-4-9-8(5-6)7(2)10(14-9)11(12)13/h3-5H,1-2H3,(H,12,13)
InChIKey
CITKJMOBBHFQBZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c(C)c(o2)C(=O)O
Isomeric Smiles
c12c(oc(c1C)C(=O)O)ccc(c2)C
Calculated Properties
JChem
Acid pKa
2.9399896
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.21984008
LogD (pH = 7.4)
-0.7445014
Log P
2.7367961
Molar Refractivity
52.1152
Polarizability
20.56496
Polar Surface Area
50.44
Rotatable Bonds
1
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
3
H Donor
1
Log P
3.33
LOG S
-3.43
Polar Surface Area
50.44
Rotatable Bonds
1
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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