Molecule

ID:60981

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O
Molecular Mass
180.20708
Exact Mass
180.10111102
Charge
0
InChI
InChI=1S/C8H12N4O/c9-6-5-7(13)11-8(10-6)12-3-1-2-4-12/h5H,1-4H2,(H3,9,10,11,13)
InChIKey
PFAFDRCRQHPCNT-UHFFFAOYSA-N
Canonic Smiles
Nc1nc([nH]c(=O)c1)N1CCCC1
Isomeric Smiles
c1(nc(cc(=O)[nH]1)N)N1CCCC1
Calculated Properties
JChem
Acid pKa
11.271904
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.75389177
LogD (pH = 7.4)
-0.34997684
Log P
-0.34127924
Molar Refractivity
58.6948
Polarizability
18.016268
Polar Surface Area
70.72
Rotatable Bonds
1
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
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References
Bioactivity
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