Molecule

ID:76979

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c1-16-10-6-8-9(7-11(10)17-2)15-12(14-8)4-3-5-13/h6-7H,3-5,13H2,1-2H3,(H,14,15)
InChIKey
DGFVAONTSHLTCH-UHFFFAOYSA-N
Canonic Smiles
NCCCc1nc2c([nH]1)cc(c(c2)OC)OC
Isomeric Smiles
n1c([nH]c2c1cc(c(c2)OC)OC)CCCN
Calculated Properties
JChem
Acid pKa
12.85888
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.5117211
LogD (pH = 7.4)
-1.9562271
Log P
0.6687703
Molar Refractivity
65.1497
Polarizability
26.648445
Polar Surface Area
73.16
Rotatable Bonds
5
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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