Molecule

ID:32993

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₃
Molecular Mass
192.17142
Exact Mass
192.05349213
Charge
0
InChI
InChI=1S/C9H8N2O3/c1-13-7-5-11-4-6(3-10)8(7)9(12)14-2/h4-5H,1-2H3
InChIKey
CSOQJJMRYXTKLS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(OC)cncc1C#N
Isomeric Smiles
c1(cncc(c1C(=O)OC)C#N)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.4574743
LogD (pH = 7.4)
0.45747527
Log P
0.45747527
Molar Refractivity
48.1112
Polarizability
18.279083
Polar Surface Area
72.21
Rotatable Bonds
3
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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