Molecule

ID:76978

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c1-15-9-7-11(17-3)10(16-2)6-8(9)14-12(15)4-5-13/h6-7H,4-5,13H2,1-3H3
InChIKey
GAZGFABQQZQVSW-UHFFFAOYSA-N
Canonic Smiles
NCCc1nc2c(n1C)cc(c(c2)OC)OC
Isomeric Smiles
n1c(n(c2c1cc(c(c2)OC)OC)C)CCN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.1179936
LogD (pH = 7.4)
-1.6221284
Log P
0.60378516
Molar Refractivity
65.2914
Polarizability
26.566729
Polar Surface Area
62.3
Rotatable Bonds
4
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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