Molecule

ID:27429

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c1-9(17)10-4-3-5-11(8-10)15-13(18)12-6-7-14-16(12)2/h3-8H,1-2H3,(H,15,18)
InChIKey
OAGMCMKWWVZRFG-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccnn1C)Nc1cccc(c1)C(=O)C
Isomeric Smiles
c1(C(=O)Nc2cc(C(=O)C)ccc2)n(ncc1)C
Calculated Properties
JChem
Acid pKa
10.978683
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9706287
LogD (pH = 7.4)
0.97053033
Log P
0.97063935
Molar Refractivity
80.7752
Polarizability
25.260592
Polar Surface Area
63.99
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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