Molecule

ID:33908

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O
Molecular Mass
191.22972
Exact Mass
191.10586205
Charge
0
InChI
InChI=1S/C10H13N3O/c1-14-7-3-6-13-10-9(8-11)4-2-5-12-10/h2,4-5H,3,6-7H2,1H3,(H,12,13)
InChIKey
VNKLSMVFMKEQEQ-UHFFFAOYSA-N
Canonic Smiles
COCCCNc1ncccc1C#N
Isomeric Smiles
c1(c(nccc1)NCCCOC)C#N
Calculated Properties
JChem
Acid pKa
18.639282
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6904647
LogD (pH = 7.4)
0.6918715
Log P
0.69188946
Molar Refractivity
56.0389
Polarizability
20.463541
Polar Surface Area
57.94
Rotatable Bonds
5
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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