Molecule

ID:34028

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃O
Molecular Mass
177.20314
Exact Mass
177.09021199
Charge
0
InChI
InChI=1S/C9H11N3O/c10-7-8-3-1-4-11-9(8)12-5-2-6-13/h1,3-4,13H,2,5-6H2,(H,11,12)
InChIKey
LFZINDBLGGKTIL-UHFFFAOYSA-N
Canonic Smiles
OCCCNc1ncccc1C#N
Isomeric Smiles
c1(c(nccc1)NCCCO)C#N
Calculated Properties
JChem
Acid pKa
15.932211
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.047338173
LogD (pH = 7.4)
0.04874499
Log P
0.048762962
Molar Refractivity
51.2877
Polarizability
18.554565
Polar Surface Area
68.94
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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