Molecule

ID:66404

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₃
Molecular Mass
245.23404
Exact Mass
245.08004123
Charge
0
InChI
InChI=1S/C12H11N3O3/c1-7(16)13-9-4-2-3-8(5-9)10-6-11(12(17)18)15-14-10/h2-6H,1H3,(H,13,16)(H,14,15)(H,17,18)
InChIKey
IDHZYXZLBDSPDE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1)c1[nH]nc(c1)C(=O)O
Isomeric Smiles
[nH]1nc(cc1c1cc(ccc1)NC(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1670582
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.1835693
LogD (pH = 7.4)
-2.3254478
Log P
1.1257999
Molar Refractivity
66.5063
Polarizability
25.305191
Polar Surface Area
95.08
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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