Molecule

ID:33926

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃
Molecular Mass
175.23032
Exact Mass
175.11094743
Charge
0
InChI
InChI=1S/C10H13N3/c1-2-3-6-12-10-9(8-11)5-4-7-13-10/h4-5,7H,2-3,6H2,1H3,(H,12,13)
InChIKey
DZVGEWIXPIPSSJ-UHFFFAOYSA-N
Canonic Smiles
CCCCNc1ncccc1C#N
Isomeric Smiles
c1(c(nccc1)NCCCC)C#N
Calculated Properties
JChem
Acid pKa
18.784952
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0013769
LogD (pH = 7.4)
2.0027862
Log P
2.0028043
Molar Refractivity
54.0036
Polarizability
19.768023
Polar Surface Area
48.71
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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