Molecule

ID:26584

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃F₃N₂OS
Molecular Mass
326.3367296
Exact Mass
326.07006871
Charge
0
InChI
InChI=1S/C15H13F3N2OS/c16-15(17,18)8-3-1-4-9(7-8)20-14(21)12-10-5-2-6-11(10)22-13(12)19/h1,3-4,7H,2,5-6,19H2,(H,20,21)
InChIKey
KECBGHDNBUFRSB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCC2)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(c(sc2c1CCC2)N)C(=O)Nc1cc(C(F)(F)F)ccc1
Calculated Properties
JChem
Acid pKa
11.097497
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.8506136
LogD (pH = 7.4)
4.850533
Log P
4.850616
Molar Refractivity
81.3506
Polarizability
28.548454
Polar Surface Area
55.12
Rotatable Bonds
3
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