Molecule

ID:17522

General Information
Structure
Molecular Formula
C₈H₁₃N₃
Molecular Mass
151.20892
Exact Mass
151.11094743
Charge
0
InChI
InChI=1S/C8H13N3/c9-5-8-6-3-1-2-4-7(6)10-11-8/h1-5,9H2,(H,10,11)
InChIKey
UNDOPZXTORKIIL-UHFFFAOYSA-N
Canonic Smiles
NCc1n[nH]c2c1CCCC2
Isomeric Smiles
c12c([nH]nc1CN)CCCC2
Calculated Properties
JChem
Acid pKa
15.424356
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.9449906
LogD (pH = 7.4)
-0.31324834
Log P
0.701018
Molar Refractivity
45.2103
Polarizability
16.978462
Polar Surface Area
54.7
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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