Molecule

ID:40354

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄
Molecular Mass
174.2025
Exact Mass
174.09054634
Charge
0
InChI
InChI=1S/C9H10N4/c1-2-3-4-9-12-7(5-10)8(6-11)13-9/h2-4H2,1H3,(H,12,13)
InChIKey
OUWKJJQNRUVCPN-UHFFFAOYSA-N
Canonic Smiles
CCCCc1nc(c([nH]1)C#N)C#N
Isomeric Smiles
c1(c(nc([nH]1)CCCC)C#N)C#N
Calculated Properties
JChem
Acid pKa
8.575798
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5852373
LogD (pH = 7.4)
1.5610461
Log P
1.5855576
Molar Refractivity
48.2311
Polarizability
18.117857
Polar Surface Area
76.26
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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