Molecule

ID:115796

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₂
Molecular Mass
241.24534
Exact Mass
241.08512661
Charge
0
InChI
InChI=1S/C13H11N3O2/c14-13-16-15-12(18-13)8-17-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H2,14,16)
InChIKey
MDUYSEODVOQXIS-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)COc1cccc2c1cccc2
Isomeric Smiles
o1c(nnc1COc1c2c(ccc1)cccc2)N
Calculated Properties
JChem
Acid pKa
11.507272
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4394542
LogD (pH = 7.4)
1.4394227
Log P
1.4394547
Molar Refractivity
68.0103
Polarizability
26.182281
Polar Surface Area
74.17
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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