Molecule

ID:76980

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-15-9-5-7-8(6-10(9)16-2)14-11(13-7)3-4-12/h5-6H,3-4,12H2,1-2H3,(H,13,14)
InChIKey
VVEFQSPJSMJVCB-UHFFFAOYSA-N
Canonic Smiles
NCCc1nc2c([nH]1)cc(c(c2)OC)OC
Isomeric Smiles
n1c([nH]c2c1cc(c(c2)OC)OC)CCN
Calculated Properties
JChem
Acid pKa
12.755616
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.4283125
LogD (pH = 7.4)
-1.862477
Log P
0.3801091
Molar Refractivity
60.3947
Polarizability
24.804869
Polar Surface Area
73.16
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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