Molecule

ID:95638

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁Cl₂FN₂O₃S
Molecular Mass
459.3617432
Exact Mass
458.06339712
Charge
0
InChI
InChI=1S/C20H21Cl2FN2O3S/c1-11-8-14(9-12(2)18(11)23)29(27,28)24-25(3)20(26)16-10-13-6-4-5-7-15(13)17(16)19(21)22/h4-9,16-17,19,24H,10H2,1-3H3
InChIKey
NVCMURRHBHLJAB-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)C1Cc2c(C1C(Cl)Cl)cccc2)NS(=O)(=O)c1cc(C)c(c(c1)C)F
Isomeric Smiles
S(=O)(=O)(c1cc(c(c(c1)C)F)C)NN(C(=O)C1C(c2c(cccc2)C1)C(Cl)Cl)C
Calculated Properties
JChem
Acid pKa
4.9943023
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.4538293
LogD (pH = 7.4)
5.5538707
Log P
4.647305
Molar Refractivity
113.3733
Polarizability
43.701603
Polar Surface Area
66.48
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