Molecule

ID:60882

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₅O
Molecular Mass
231.25382
Exact Mass
231.11201006
Charge
0
InChI
InChI=1S/C11H13N5O/c1-7-3-4-9(17-2)8(5-7)15-11-14-6-13-10(12)16-11/h3-6H,1-2H3,(H3,12,13,14,15,16)
InChIKey
RQHLXJUDMCWFHM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Nc1ncnc(n1)N)C
Isomeric Smiles
n1c(ncnc1N)Nc1c(ccc(c1)C)OC
Calculated Properties
JChem
Acid pKa
11.4626045
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.1424272
LogD (pH = 7.4)
2.1795223
Log P
2.180054
Molar Refractivity
67.1046
Polarizability
23.818161
Polar Surface Area
85.95
Rotatable Bonds
3
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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