Molecule

ID:15496

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₃
Molecular Mass
222.24046
Exact Mass
222.10044232
Charge
0
InChI
InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-8-5-4-6-12-9(8)7-14/h4-7H,1-3H3,(H,13,15)
InChIKey
AHTZIHDCJWVLKK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ncccc1NC(=O)OC(C)(C)C
Isomeric Smiles
c1cnc(c(c1)NC(=O)OC(C)(C)C)C=O
Calculated Properties
JChem
Acid pKa
11.903403
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0524127
LogD (pH = 7.4)
2.0535524
Log P
2.05358
Molar Refractivity
60.3921
Polarizability
22.464247
Polar Surface Area
68.29
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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