Molecule

ID:72021

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄O₃
Molecular Mass
222.2007
Exact Mass
222.0752902
Charge
0
InChI
InChI=1S/C9H10N4O3/c1-2-16-7(14)3-6-4-11-9(12-5-10)13-8(6)15/h4H,2-3H2,1H3,(H2,11,12,13,15)
InChIKey
QCWQKOOAYGSRJN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1cnc(nc1O)NC#N
Isomeric Smiles
n1c(c(cnc1NC#N)CC(=O)OCC)O
Calculated Properties
JChem
Acid pKa
10.353714
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.6131527
LogD (pH = 7.4)
0.6126861
Log P
0.6131586
Molar Refractivity
56.9407
Polarizability
20.246822
Polar Surface Area
108.13
Rotatable Bonds
5
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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