Molecule

ID:48315

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃
Molecular Mass
163.21962
Exact Mass
163.11094743
Charge
0
InChI
InChI=1S/C9H13N3/c10-8-3-4-9(11-7-8)12-5-1-2-6-12/h3-4,7H,1-2,5-6,10H2
InChIKey
PURAXXHYQSQHAA-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(nc1)N1CCCC1
Isomeric Smiles
c1(N2CCCC2)ncc(N)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.1153429
LogD (pH = 7.4)
0.9237665
Log P
1.0349463
Molar Refractivity
50.8846
Polarizability
18.343779
Polar Surface Area
42.15
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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