Molecule

ID:64782

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNO₂S
Molecular Mass
250.11292
Exact Mass
248.9459115
Charge
0
InChI
InChI=1S/C7H8BrNO2S/c1-3-4-5(6(10)11-2)9-7(8)12-4/h3H2,1-2H3
InChIKey
YVZQQKSGEFCXLI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(sc1CC)Br
Isomeric Smiles
s1c(c(nc1Br)C(=O)OC)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9758625
LogD (pH = 7.4)
2.9758625
Log P
2.9758625
Molar Refractivity
50.1248
Polarizability
19.332514
Polar Surface Area
39.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation