Molecule

ID:28472

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O
Molecular Mass
191.22972
Exact Mass
191.10586205
Charge
0
InChI
InChI=1S/C10H13N3O/c1-10(2)3-7-6(8(14)4-10)5-12-9(11)13-7/h5H,3-4H2,1-2H3,(H2,11,12,13)
InChIKey
IVSMYCAEYJVVAD-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)Cc2c1cnc(n2)N
Isomeric Smiles
c12c(nc(nc2)N)CC(CC1=O)(C)C
Calculated Properties
JChem
Acid pKa
15.632177
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.66832197
LogD (pH = 7.4)
0.6684549
Log P
0.66845655
Molar Refractivity
54.2373
Polarizability
20.062963
Polar Surface Area
68.87
Rotatable Bonds
0
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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