Molecule

ID:135321

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-13(2,3)17-12(16)18-15-11(9-14)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKey
QQWYQAQQADNEIC-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=N\OC(=O)OC(C)(C)C)/c1ccccc1
Isomeric Smiles
CC(C)(C)OC(=O)O/N=C(\C#N)/c1ccccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.5407264
LogD (pH = 7.4)
3.5407267
Log P
3.5407267
Molar Refractivity
65.6374
Polarizability
25.248407
Polar Surface Area
71.68
Rotatable Bonds
5
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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