Molecule

ID:37945

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄O
Molecular Mass
168.19638
Exact Mass
168.10111102
Charge
0
InChI
InChI=1S/C7H12N4O/c8-6-4-10-11(5-6)3-1-2-7(9)12/h4-5H,1-3,8H2,(H2,9,12)
InChIKey
FXEANMJANRFKGT-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CCCn1ncc(c1)N
Isomeric Smiles
n1n(cc(c1)N)CCCC(=O)N
Calculated Properties
JChem
Acid pKa
16.089817
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2311445
LogD (pH = 7.4)
-1.2311059
Log P
-1.2311054
Molar Refractivity
57.023
Polarizability
16.88622
Polar Surface Area
86.93
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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