Molecule

ID:60304

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄O
Molecular Mass
168.19638
Exact Mass
168.10111102
Charge
0
InChI
InChI=1S/C7H12N4O/c1-4-6(3-7(12)9-8)5(2)11-10-4/h3,8H2,1-2H3,(H,9,12)(H,10,11)
InChIKey
YSISNFFQXXEYBV-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1c(C)n[nH]c1C
Isomeric Smiles
[nH]1c(c(c(n1)C)CC(=O)NN)C
Calculated Properties
JChem
Acid pKa
12.497659
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.86215794
LogD (pH = 7.4)
-0.8573732
Log P
-0.85730875
Molar Refractivity
47.1005
Polarizability
17.008629
Polar Surface Area
83.8
Rotatable Bonds
2
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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