Molecule

ID:84445

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄O
Molecular Mass
168.19638
Exact Mass
168.10111102
Charge
0
InChI
InChI=1S/C7H12N4O/c1-7(2,3)4-9-5(8)11-6(12)10-4/h1-3H3,(H3,8,9,10,11,12)
InChIKey
PTAIFTWNKAGNFS-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(O)nc(n1)C(C)(C)C
Isomeric Smiles
n1c(nc(nc1N)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
14.841742
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.2782311
LogD (pH = 7.4)
2.2782683
Log P
2.2782688
Molar Refractivity
47.4217
Polarizability
16.735085
Polar Surface Area
84.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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