Molecule

ID:99999

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrF₃N₂OS
Molecular Mass
367.1848096
Exact Mass
365.96493061
Charge
0
InChI
InChI=1S/C12H10BrF3N2OS/c1-18-11(20-8-4-2-7(13)3-5-8)9(6-19)10(17-18)12(14,15)16/h2-5,19H,6H2,1H3
InChIKey
QWQQIXZONFKMSI-UHFFFAOYSA-N
Canonic Smiles
OCc1c(Sc2ccc(cc2)Br)n(nc1C(F)(F)F)C
Isomeric Smiles
n1(C)nc(c(c1Sc1ccc(cc1)Br)CO)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.08487
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9442477
LogD (pH = 7.4)
3.944248
Log P
3.944248
Molar Refractivity
86.9392
Polarizability
28.196705
Polar Surface Area
38.05
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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