Molecule
ID:123960
General Information
Molecular Formula
C₁₃H₁₅N₃O₃
Molecular Mass
261.2765
Exact Mass
261.11134136
Charge
0
InChI
InChI=1S/C13H15N3O3/c1-3-19-13(17)11-8-15-16(12(11)14)9-4-6-10(18-2)7-5-9/h4-8H,3,14H2,1-2H3
InChIKey
BUDSDMNAGPWSFE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn(c1N)c1ccc(cc1)OC
Isomeric Smiles
c1(c(cnn1c1ccc(cc1)OC)C(=O)OCC)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1719368
LogD (pH = 7.4)
2.1720417
Log P
2.172043
Molar Refractivity
71.6105
Polarizability
27.334276
Polar Surface Area
79.37
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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