Molecule

ID:48428

General Information
Structure
Molecular Formula
C₁₀H₁₇N₃
Molecular Mass
179.26208
Exact Mass
179.14224756
Charge
0
InChI
InChI=1S/C10H17N3/c1-3-13(4-2)10-9(8-11)6-5-7-12-10/h5-7H,3-4,8,11H2,1-2H3
InChIKey
KWFAOZBFQTYAOE-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ncccc1CN)CC
Isomeric Smiles
c1(c(CN)cccn1)N(CC)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5672833
LogD (pH = 7.4)
-0.050591204
Log P
1.2974591
Molar Refractivity
56.6138
Polarizability
21.310215
Polar Surface Area
42.15
Rotatable Bonds
4
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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