Molecule

ID:17222

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁N₃
Molecular Mass
125.17164
Exact Mass
125.09529737
Charge
0
InChI
InChI=1S/C6H11N3/c1-3-5-4(2)8-9-6(5)7/h3H2,1-2H3,(H3,7,8,9)
InChIKey
YOQGVTQBADVJTC-UHFFFAOYSA-N
Canonic Smiles
CCc1c(N)[nH]nc1C
Isomeric Smiles
c1(c(n[nH]c1N)C)CC
Calculated Properties
JChem
Acid pKa
15.833453
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5903015
LogD (pH = 7.4)
0.62667114
Log P
0.62715507
Molar Refractivity
37.9328
Polarizability
13.637502
Polar Surface Area
54.7
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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