Molecule

ID:5765

General Information
Structure
Molecular Formula
C₁₇H₁₁F₃N₄O₂
Molecular Mass
360.2900496
Exact Mass
360.08341027
Charge
0
InChI
InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)
InChIKey
BDRDBXXWQDFXEC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)NC(=O)c1n[nH]cc1NC(=O)c1c(F)cccc1F
Isomeric Smiles
Fc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(F)cccc2F)cc1
Calculated Properties
JChem
Acid pKa
9.2179985
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
3.275076
LogD (pH = 7.4)
3.268914
Log P
3.2751555
Molar Refractivity
91.0896
Polarizability
31.61224
Polar Surface Area
86.88
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.01
LOG S
-4.92
Solubility (Water)
4.35e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation