Molecule

ID:33412

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃O
Molecular Mass
167.20832
Exact Mass
167.10586205
Charge
0
InChI
InChI=1S/C8H13N3O/c1-10-4-6-11(7-5-10)8(12)2-3-9/h2,4-7H2,1H3
InChIKey
DJWSZBRFBMIGIW-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)C(=O)CC#N
Isomeric Smiles
N1(C(=O)CC#N)CCN(CC1)C
Calculated Properties
JChem
Acid pKa
8.44635
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.1789265
LogD (pH = 7.4)
-0.9388992
Log P
-0.9540449
Molar Refractivity
45.6328
Polarizability
17.334356
Polar Surface Area
47.34
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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