Molecule

ID:58998

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-7-4-8(2)11-9(5-7)6-10(13-11)12(14)15-3/h4-6,13H,1-3H3
InChIKey
XZXOKIHPWIJXTF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)c(C)cc(c2)C
Isomeric Smiles
c1(cc(c2[nH]c(cc2c1)C(=O)OC)C)C
Calculated Properties
JChem
Acid pKa
11.863719
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0223286
LogD (pH = 7.4)
3.0223155
Log P
3.0223286
Molar Refractivity
59.1297
Polarizability
23.499989
Polar Surface Area
42.09
Rotatable Bonds
2
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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