Molecule

ID:107178

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-3-15-12(14)11-7-9-6-8(2)4-5-10(9)13-11/h4-7,13H,3H2,1-2H3
InChIKey
KMVFKXFOPNKHEM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c([nH]1)ccc(c2)C
Isomeric Smiles
CCOC(=O)c1cc2c([nH]1)ccc(C)c2
Calculated Properties
JChem
Acid pKa
11.515375
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8657148
LogD (pH = 7.4)
2.865686
Log P
2.8657153
Molar Refractivity
58.8371
Polarizability
23.579361
Polar Surface Area
42.09
Rotatable Bonds
3
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
References
Bioactivity
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