Molecule

ID:39742

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₂O₃
Molecular Mass
192.17142
Exact Mass
192.05349213
Charge
0
InChI
InChI=1S/C9H8N2O3/c1-5-7(9(13)14-2)3-6(4-10)8(12)11-5/h3H,1-2H3,(H,11,12)
InChIKey
CONOYSKOLFZPBL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(C#N)c(nc1C)O
Isomeric Smiles
c1(c(nc(c(c1)C#N)O)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.274604
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0373371
LogD (pH = 7.4)
1.0317416
Log P
1.037409
Molar Refractivity
48.5339
Polarizability
18.139566
Polar Surface Area
83.21
Rotatable Bonds
2
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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