Molecule

ID:70701

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₄O₂
Molecular Mass
208.21718
Exact Mass
208.09602564
Charge
0
InChI
InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)
InChIKey
MHNVSFOURBQRPK-UHFFFAOYSA-N
Canonic Smiles
CCCn1cnc2c1c(=O)[nH]c(=O)n2C
Isomeric Smiles
n1(cnc2n(c(=O)[nH]c(=O)c12)C)CCC
Calculated Properties
JChem
Acid pKa
9.275684
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.10993659
LogD (pH = 7.4)
0.10433049
Log P
0.110008694
Molar Refractivity
54.2071
Polarizability
19.687004
Polar Surface Area
67.23
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
References
Bioactivity
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