Molecule

ID:34313

General Information
Structure
MolImage
Molecular Formula
C₆H₉N₃O
Molecular Mass
139.15516
Exact Mass
139.07456192
Charge
0
InChI
InChI=1S/C6H9N3O/c7-6(10)2-5-9-4-1-3-8-9/h1,3-4H,2,5H2,(H2,7,10)
InChIKey
JAMWWGXYGGGMGS-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CCn1cccn1
Isomeric Smiles
c1nn(cc1)CCC(=O)N
Calculated Properties
JChem
Acid pKa
15.86992
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.6909756
LogD (pH = 7.4)
-0.6908424
Log P
-0.6908407
Molar Refractivity
47.5676
Polarizability
13.899249
Polar Surface Area
60.91
Rotatable Bonds
3
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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