Molecule

ID:120902

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c1-7-4-3-5-8-10(7)13-9(6-12-2)14-11(8)15/h3-5,12H,6H2,1-2H3,(H,13,14,15)
InChIKey
MDOSUEVYQMUTDM-UHFFFAOYSA-N
Canonic Smiles
CNCc1nc2c(C)cccc2c(=O)[nH]1
Isomeric Smiles
c1(=O)c2c(nc([nH]1)CNC)c(ccc2)C
Calculated Properties
JChem
Acid pKa
9.692425
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4256892
LogD (pH = 7.4)
0.26807135
Log P
0.67769086
Molar Refractivity
60.5654
Polarizability
21.953512
Polar Surface Area
53.49
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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