Molecule

ID:89417

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂N₄O
Molecular Mass
156.18568
Exact Mass
156.10111102
Charge
0
InChI
InChI=1S/C6H12N4O/c7-9-8-1-2-10-3-5-11-6-4-10/h1-6H2
InChIKey
KBEOLKFODUELIW-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=NCCN1CCOCC1
Isomeric Smiles
N1(CCN=[N+]=[N-])CCOCC1
Calculated Properties
JChem
Acid pKa
4.235727
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.2449906
LogD (pH = 7.4)
-0.10264046
Log P
-0.8294237
Molar Refractivity
41.6474
Polarizability
15.57463
Polar Surface Area
41.9
Rotatable Bonds
3
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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