Molecule

ID:36935

General Information
Structure
Molecular Formula
C₁₁H₁₁ClN₂O₃
Molecular Mass
254.66964
Exact Mass
254.0458199
Charge
0
InChI
InChI=1S/C11H11ClN2O3/c1-16-9-6-8(14-11(15)3-4-13)10(17-2)5-7(9)12/h5-6H,3H2,1-2H3,(H,14,15)
InChIKey
BDIUQLVQARVPQN-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)c(cc1NC(=O)CC#N)OC
Isomeric Smiles
c1(cc(c(cc1OC)Cl)OC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
11.796601
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4498354
LogD (pH = 7.4)
1.4498191
Log P
1.4498357
Molar Refractivity
63.9756
Polarizability
23.919827
Polar Surface Area
71.35
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
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Molecule Details
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References
Bioactivity
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