Molecule

ID:17981

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₄
Molecular Mass
180.25014
Exact Mass
180.13749653
Charge
0
InChI
InChI=1S/C9H16N4/c10-9-11-8(12-13-9)6-7-4-2-1-3-5-7/h7H,1-6H2,(H3,10,11,12,13)
InChIKey
DXXUBNJMWBFGJH-UHFFFAOYSA-N
Canonic Smiles
Nc1nc([nH]n1)CC1CCCCC1
Isomeric Smiles
n1c(n[nH]c1CC1CCCCC1)N
Calculated Properties
JChem
Acid pKa
13.250853
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8647671
LogD (pH = 7.4)
1.8659233
Log P
1.8659387
Molar Refractivity
53.7839
Polarizability
19.47422
Polar Surface Area
67.59
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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