Molecule

ID:65735

General Information
Structure
Molecular Formula
C₁₀H₁₅N₃
Molecular Mass
177.2462
Exact Mass
177.1265975
Charge
0
InChI
InChI=1S/C10H15N3/c1-3-4-5-9-7(2)8(6-11)10(12)13-9/h13H,3-5,12H2,1-2H3
InChIKey
TXRRQGXSZLWHID-UHFFFAOYSA-N
Canonic Smiles
CCCCc1[nH]c(c(c1C)C#N)N
Isomeric Smiles
c1(c(c(c([nH]1)CCCC)C)C#N)N
Calculated Properties
JChem
Acid pKa
16.661709
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2941492
LogD (pH = 7.4)
2.2942326
Log P
2.2942336
Molar Refractivity
54.409
Polarizability
20.058867
Polar Surface Area
65.6
Rotatable Bonds
3
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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