Molecule

ID:95779

General Information
Structure
Molecular Formula
C₁₁H₉ClFN₃O
Molecular Mass
253.6600632
Exact Mass
253.04181782
Charge
0
InChI
InChI=1S/C11H9ClFN3O/c1-16-10(12)9(6-14-16)11(17)15-8-4-2-3-7(13)5-8/h2-6H,1H3,(H,15,17)
InChIKey
DZMRSSFHWUHIGR-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)NC(=O)c1cnn(c1Cl)C
Isomeric Smiles
n1cc(c(n1C)Cl)C(=O)Nc1cc(ccc1)F
Calculated Properties
JChem
Acid pKa
9.874051
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9547249
LogD (pH = 7.4)
1.9533651
Log P
1.9547479
Molar Refractivity
75.5172
Polarizability
23.212101
Polar Surface Area
46.92
Rotatable Bonds
2
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