Molecule
ID:122760
General Information
Molecular Formula
C₁₃H₁₁N₃O
Molecular Mass
225.24594
Exact Mass
225.09021199
Charge
0
InChI
InChI=1S/C13H11N3O/c1-8-10(9(2)17)7-14-13-15-11-5-3-4-6-12(11)16(8)13/h3-7H,1-2H3
InChIKey
KPZYFTNCMGRAMG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cnc2n(c1C)c1ccccc1n2
Isomeric Smiles
c12n(c(c(cn2)C(=O)C)C)c2c(n1)cccc2
Calculated Properties
JChem
Acid pKa
15.652984
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.96781
LogD (pH = 7.4)
0.969214
Log P
0.96923196
Molar Refractivity
66.2978
Polarizability
25.424915
Polar Surface Area
47.26
Rotatable Bonds
1
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
No Data Available
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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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