Molecule

ID:35113

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₄O
Molecular Mass
182.22296
Exact Mass
182.11676109
Charge
0
InChI
InChI=1S/C8H14N4O/c1-5-7(6(2)12-11-5)3-4-8(13)10-9/h3-4,9H2,1-2H3,(H,10,13)(H,11,12)
InChIKey
NBQIROUFTRKVPR-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CCc1c(C)n[nH]c1C
Isomeric Smiles
c1(c([nH]nc1C)C)CCC(=O)NN
Calculated Properties
JChem
Acid pKa
12.679327
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.41871697
LogD (pH = 7.4)
-0.4128177
Log P
-0.41274005
Molar Refractivity
51.7015
Polarizability
18.841263
Polar Surface Area
83.8
Rotatable Bonds
3
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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