Molecule

ID:28389

General Information
Structure
MolImage
Molecular Formula
C₅H₉N₃
Molecular Mass
111.14506
Exact Mass
111.0796473
Charge
0
InChI
InChI=1S/C5H9N3/c1-4-2-5(3-6)8-7-4/h2H,3,6H2,1H3,(H,7,8)
InChIKey
JDYUVIGEKYZHLK-UHFFFAOYSA-N
Canonic Smiles
Cc1cc([nH]n1)CN
Isomeric Smiles
n1[nH]c(cc1C)CN
Calculated Properties
JChem
Acid pKa
14.487515
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.9825847
LogD (pH = 7.4)
-1.3623177
Log P
-0.31576854
Molar Refractivity
32.8463
Polarizability
12.261459
Polar Surface Area
54.7
Rotatable Bonds
1
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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