Molecule

ID:17174

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄O₂
Molecular Mass
184.19578
Exact Mass
184.09602564
Charge
0
InChI
InChI=1S/C7H12N4O2/c1-5(2)3-6(7(12)13)11-4-8-9-10-11/h4-6H,3H2,1-2H3,(H,12,13)
InChIKey
BKUJSTUQHJDMIX-UHFFFAOYSA-N
Canonic Smiles
CC(CC(n1cnnn1)C(=O)O)C
Isomeric Smiles
C(n1cnnn1)(CC(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5802765
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2608216
LogD (pH = 7.4)
-2.6962557
Log P
0.6535694
Molar Refractivity
57.7867
Polarizability
17.083162
Polar Surface Area
80.9
Rotatable Bonds
4
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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