Molecule

ID:114719

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₃
Molecular Mass
151.20892
Exact Mass
151.11094743
Charge
0
InChI
InChI=1S/C8H13N3/c1-5-3-6(2)11-8(10)7(5)4-9/h3H,4,9H2,1-2H3,(H2,10,11)
InChIKey
YIBATIFWEVKVHL-UHFFFAOYSA-N
Canonic Smiles
NCc1c(C)cc(nc1N)C
Isomeric Smiles
c1(c(c(cc(n1)C)C)CN)N
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.514799
LogD (pH = 7.4)
-1.1924123
Log P
0.29166496
Molar Refractivity
47.0211
Polarizability
17.463902
Polar Surface Area
64.93
Rotatable Bonds
1
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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