Molecule

ID:33198

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃O
Molecular Mass
153.18174
Exact Mass
153.09021199
Charge
0
InChI
InChI=1S/C7H11N3O/c1-5-3-6(2)10(9-5)4-7(8)11/h3H,4H2,1-2H3,(H2,8,11)
InChIKey
AYFUNSQFDXRKLG-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(nn1CC(=O)N)C
Isomeric Smiles
n1(nc(cc1C)C)CC(=O)N
Calculated Properties
JChem
Acid pKa
15.6973295
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.59944016
LogD (pH = 7.4)
-0.59695375
Log P
-0.5969219
Molar Refractivity
52.6094
Polarizability
15.576701
Polar Surface Area
60.91
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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