Molecule

ID:118795

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁N₃O
Molecular Mass
261.27804
Exact Mass
261.09021199
Charge
0
InChI
InChI=1S/C16H11N3O/c1-2-6-11(7-3-1)15-18-19-16(20-15)13-10-17-14-9-5-4-8-12(13)14/h1-10,17H
InChIKey
MMRKZTRRBCSTDD-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)c1nnc(o1)c1c[nH]c2c1cccc2
Isomeric Smiles
c1(c2oc(nn2)c2ccccc2)c[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
12.713678
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.102988
LogD (pH = 7.4)
3.102986
Log P
3.102988
Molar Refractivity
98.2733
Polarizability
31.289164
Polar Surface Area
54.71
Rotatable Bonds
2
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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