Molecule

ID:70808

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂O₂S
Molecular Mass
279.15414
Exact Mass
277.9724606
Charge
0
InChI
InChI=1S/C8H11BrN2O2S/c1-8(2,3)13-7(12)11-5-4-14-6(9)10-5/h4H,1-3H3,(H,11,12)
InChIKey
DWCKSUYBQZIMIG-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1csc(n1)Br)OC(C)(C)C
Isomeric Smiles
C(=O)(Nc1nc(sc1)Br)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.601507
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2015243
LogD (pH = 7.4)
3.2015219
Log P
3.2015245
Molar Refractivity
59.4969
Polarizability
22.367117
Polar Surface Area
51.22
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