Molecule

ID:28465

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c12-7-9-3-1-5-13-11(9)14-8-10-4-2-6-15-10/h1,3,5,10H,2,4,6,8H2,(H,13,14)
InChIKey
SKBDSWDRUSXYAW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1NCC1CCCO1
Isomeric Smiles
c1(c(C#N)cccn1)NCC1OCCC1
Calculated Properties
JChem
Acid pKa
17.076895
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0961463
LogD (pH = 7.4)
1.0974773
Log P
1.0974942
Molar Refractivity
58.3847
Polarizability
21.578197
Polar Surface Area
57.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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