Molecule

ID:28418

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O
Molecular Mass
189.21384
Exact Mass
189.09021199
Charge
0
InChI
InChI=1S/C10H11N3O/c1-2-9-12-8-6-4-3-5-7(8)10(14)13(9)11/h3-6H,2,11H2,1H3
InChIKey
VAXBRNDGRQUZHY-UHFFFAOYSA-N
Canonic Smiles
CCc1nc2ccccc2c(=O)n1N
Isomeric Smiles
n1(c(=O)c2c(nc1CC)cccc2)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1757423
LogD (pH = 7.4)
1.1774784
Log P
1.1775006
Molar Refractivity
56.5009
Polarizability
20.089151
Polar Surface Area
58.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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