Molecule

ID:60770

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c1-11(2)5-8-7(9(13)6-11)3-4-10(14)12-8/h3-4H,5-6H2,1-2H3,(H,12,14)
InChIKey
SSJBKGDLBXMVBQ-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)Cc2c1ccc(=O)[nH]2
Isomeric Smiles
c12c(C(=O)CC(C2)(C)C)ccc(=O)[nH]1
Calculated Properties
JChem
Acid pKa
10.951326
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.88544255
LogD (pH = 7.4)
0.8853358
Log P
0.88544387
Molar Refractivity
55.1861
Polarizability
20.335842
Polar Surface Area
46.17
Rotatable Bonds
0
Lipinski's Rule of Five
true
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
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References
Bioactivity
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