Molecule

ID:76977

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₂
Molecular Mass
249.30886
Exact Mass
249.14772686
Charge
0
InChI
InChI=1S/C13H19N3O2/c1-16-10-8-12(18-3)11(17-2)7-9(10)15-13(16)5-4-6-14/h7-8H,4-6,14H2,1-3H3
InChIKey
PRVMTFXPPWYISZ-UHFFFAOYSA-N
Canonic Smiles
NCCCc1nc2c(n1C)cc(c(c2)OC)OC
Isomeric Smiles
n1c(n(c2c1cc(c(c2)OC)OC)C)CCCN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.2241533
LogD (pH = 7.4)
-1.7022219
Log P
0.89244634
Molar Refractivity
70.0464
Polarizability
28.410517
Polar Surface Area
62.3
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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