Molecule

ID:124514

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄O₂
Molecular Mass
184.19578
Exact Mass
184.09602564
Charge
0
InChI
InChI=1S/C7H12N4O2/c1-3-5(2)6(7(12)13)11-4-8-9-10-11/h4-6H,3H2,1-2H3,(H,12,13)/t5-,6+/m1/s1
InChIKey
QKVFWZCIQNAKHY-RITPCOANSA-N
Canonic Smiles
CC[C@H]([C@H](n1cnnn1)C(=O)O)C
Isomeric Smiles
n1(nnnc1)[C@H](C(=O)O)[C@@H](CC)C
Calculated Properties
JChem
Acid pKa
3.5764277
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1865785
LogD (pH = 7.4)
-2.619602
Log P
0.73152316
Molar Refractivity
57.7097
Polarizability
17.083153
Polar Surface Area
80.9
Rotatable Bonds
4
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
References
Bioactivity
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