Molecule

ID:60979

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₄O
Molecular Mass
194.23366
Exact Mass
194.11676109
Charge
0
InChI
InChI=1S/C9H14N4O/c10-7-6-8(14)12-9(11-7)13-4-2-1-3-5-13/h6H,1-5H2,(H3,10,11,12,14)
InChIKey
JFCZKCABKZZONC-UHFFFAOYSA-N
Canonic Smiles
Nc1nc([nH]c(=O)c1)N1CCCCC1
Isomeric Smiles
c1(nc(cc(=O)[nH]1)N)N1CCCCC1
Calculated Properties
JChem
Acid pKa
11.27191
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.34937912
LogD (pH = 7.4)
0.09323582
Log P
0.10328943
Molar Refractivity
63.2958
Polarizability
19.846794
Polar Surface Area
70.72
Rotatable Bonds
1
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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