Molecule

ID:27781

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrN₃OS
Molecular Mass
274.13762
Exact Mass
272.95714489
Charge
0
InChI
InChI=1S/C8H8BrN3OS/c1-2-12-7(10-11-8(12)14)5-3-4-6(9)13-5/h3-4H,2H2,1H3,(H,11,14)
InChIKey
VWXLWAPMMCTJOH-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1ccc(o1)Br
Isomeric Smiles
c1(n(c(nn1)S)CC)c1oc(cc1)Br
Calculated Properties
JChem
Acid pKa
7.0303755
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7942419
LogD (pH = 7.4)
1.3188976
Log P
1.8063904
Molar Refractivity
71.2547
Polarizability
23.052181
Polar Surface Area
43.85
Rotatable Bonds
2
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