Molecule

ID:60596

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂O₄
Molecular Mass
236.22398
Exact Mass
236.07970687
Charge
0
InChI
InChI=1S/C11H12N2O4/c1-15-8-4-7(11(14)13-6-12)5-9(16-2)10(8)17-3/h4-5H,1-3H3,(H,13,14)
InChIKey
RNIOTFCFTCRCFM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C(=O)NC#N
Isomeric Smiles
c1(c(c(cc(c1)C(=O)NC#N)OC)OC)OC
Calculated Properties
JChem
Acid pKa
9.5142975
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.55502766
LogD (pH = 7.4)
0.55212015
Log P
0.55506486
Molar Refractivity
60.3816
Polarizability
22.497198
Polar Surface Area
80.58
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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