Molecule

ID:65637

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O
Molecular Mass
177.20314
Exact Mass
177.09021199
Charge
0
InChI
InChI=1S/C9H11N3O/c10-5-9-8(11)4-7(6-12-9)2-1-3-13/h4,6,13H,1-3,11H2
InChIKey
GBJVBFRDBSDKGY-UHFFFAOYSA-N
Canonic Smiles
OCCCc1cnc(c(c1)N)C#N
Isomeric Smiles
c1(cnc(c(c1)N)C#N)CCCO
Calculated Properties
JChem
Acid pKa
15.963307
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.13439818
LogD (pH = 7.4)
0.1344731
Log P
0.13447405
Molar Refractivity
50.123
Polarizability
18.484343
Polar Surface Area
82.93
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
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Molecule Details
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References
Bioactivity
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