Molecule

ID:36921

General Information
Structure
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c1-16-11(15)8-2-4-9(5-3-8)13-10(14)6-7-12/h2-5H,6H2,1H3,(H,13,14)
InChIKey
LFWDCPQCWQRTQW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)NC(=O)CC#N
Isomeric Smiles
COC(=O)c1ccc(cc1)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
12.629588
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1646104
LogD (pH = 7.4)
1.164608
Log P
1.1646105
Molar Refractivity
58.2697
Polarizability
21.361156
Polar Surface Area
79.19
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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