Molecule

ID:117702

General Information
Structure
MolImage
Molecular Formula
C₈H₁₇N₃O
Molecular Mass
171.24008
Exact Mass
171.13716218
Charge
0
InChI
InChI=1S/C8H17N3O/c9-8(10-12)7-11-5-3-1-2-4-6-11/h12H,1-7H2,(H2,9,10)
InChIKey
FMLZDRMKPOUTQO-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/CN1CCCCCC1)\N
Isomeric Smiles
C(=N\O)(/CN1CCCCCC1)\N
Calculated Properties
JChem
Acid pKa
11.270674
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.182315
LogD (pH = 7.4)
-1.9550588
Log P
0.03028324
Molar Refractivity
48.5817
Polarizability
18.821404
Polar Surface Area
61.85
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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