Molecule

ID:50895

General Information
Structure
MolImage
Molecular Formula
C₅H₉N₃O
Molecular Mass
127.14446
Exact Mass
127.07456192
Charge
0
InChI
InChI=1S/C5H9N3O/c1-2-5-7-4(3-6)8-9-5/h2-3,6H2,1H3
InChIKey
SJRULIJIBRDNGB-UHFFFAOYSA-N
Canonic Smiles
CCc1onc(n1)CN
Isomeric Smiles
n1c(noc1CC)CN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7006211
LogD (pH = 7.4)
-0.08589179
Log P
0.2531164
Molar Refractivity
33.7258
Polarizability
12.451436
Polar Surface Area
64.94
Rotatable Bonds
2
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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