Molecule

ID:111755

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
InChIKey
KTHADMDGDNYQRX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1c[nH]c2c1cccc2
Isomeric Smiles
COC(=O)Cc1c[nH]c2c1cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
1.86
LogD (pH = 5.5)
1.86
Log P
1.86
Rotatable Bonds
3
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
15.04
Polar Surface Area
42.09
Polarizability
19.79
Molar Refractivity
53.22
LOG S
-2.11
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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