Molecule

ID:70604

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3
InChIKey
HUDBDWIQSIGUDI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1c[nH]c2c1cccc2
Isomeric Smiles
C(=O)(Cc1c[nH]c2c1cccc2)OCC
Calculated Properties
JChem
Acid pKa
15.044117
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2124581
LogD (pH = 7.4)
2.2124581
Log P
2.2124581
Molar Refractivity
57.9698
Polarizability
23.673737
Polar Surface Area
42.09
Rotatable Bonds
4
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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