Molecule

ID:33547

General Information
Structure
Molecular Formula
C₁₄H₁₂N₄O₂
Molecular Mass
268.27068
Exact Mass
268.09602564
Charge
0
InChI
InChI=1S/C14H12N4O2/c19-13(20)11-6-7-12-16-17-14(18(12)9-11)15-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,17)(H,19,20)
InChIKey
XVMADBRFMHTYQY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2n(c1)c(NCc1ccccc1)nn2
Isomeric Smiles
n12c(nnc2ccc(c1)C(=O)O)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.6506553
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.61013013
LogD (pH = 7.4)
-2.0228307
Log P
0.9443933
Molar Refractivity
77.6885
Polarizability
27.319242
Polar Surface Area
79.52
Rotatable Bonds
4
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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