Molecule

ID:12467

General Information
Structure
Molecular Formula
C₈H₁₃N₅O₂
Molecular Mass
211.22112
Exact Mass
211.10692468
Charge
0
InChI
InChI=1S/C8H13N5O2/c1-12-2-4-13(5-3-12)8(14)6-7(9)11-15-10-6/h2-5H2,1H3,(H2,9,11)
InChIKey
KQKPEPOSSQPUOT-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)C(=O)c1nonc1N
Isomeric Smiles
c1(c(non1)C(=O)N1CCN(CC1)C)N
Calculated Properties
JChem
Acid pKa
13.337013
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3968475
LogD (pH = 7.4)
-0.5283892
Log P
-0.491415
Molar Refractivity
55.9924
Polarizability
19.569544
Polar Surface Area
88.49
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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