Molecule

ID:96084

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Cl₂F₃N₄O
Molecular Mass
365.1379696
Exact Mass
364.01055095
Charge
0
InChI
InChI=1S/C13H9Cl2F3N4O/c14-10-5-7(6-11(15)20-10)19-12(23)22-21-9-4-2-1-3-8(9)13(16,17)18/h1-6,21H,(H2,19,20,22,23)
InChIKey
AJQMBACJVNDONF-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)nc(c1)Cl)NNc1ccccc1C(F)(F)F
Isomeric Smiles
n1c(cc(cc1Cl)NC(=O)NNc1c(cccc1)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
11.890347
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
4.2882333
LogD (pH = 7.4)
4.28822
Log P
4.2882333
Molar Refractivity
84.8273
Polarizability
29.604336
Polar Surface Area
66.05
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
暂无数据
点击上传数据
References
Bioactivity
Navigation