Molecule

ID:90793

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)13-9-4-5-12-6-8(9)7-14/h4-7H,1-3H3,(H,12,13,15)
InChIKey
UFWCFTNUYXZYKE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnccc1NC(=O)OC(C)(C)C
Isomeric Smiles
n1cc(c(cc1)NC(=O)OC(C)(C)C)C=O
Calculated Properties
JChem
Acid pKa
12.175469
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3681701
LogD (pH = 7.4)
1.3788911
Log P
1.3790369
Molar Refractivity
60.7773
Polarizability
22.458456
Polar Surface Area
68.29
Rotatable Bonds
4
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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