Molecule

ID:27969

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrN₃OS
Molecular Mass
314.20148
Exact Mass
312.98844502
Charge
0
InChI
InChI=1S/C11H12BrN3OS/c1-2-15-10(13-14-11(15)17)7-16-9-5-3-8(12)4-6-9/h3-6H,2,7H2,1H3,(H,14,17)
InChIKey
FRMXRLWOFBKLMF-UHFFFAOYSA-N
Canonic Smiles
CCn1c(COc2ccc(cc2)Br)nnc1S
Isomeric Smiles
n1(c(nnc1COc1ccc(Br)cc1)S)CC
Calculated Properties
JChem
Acid pKa
7.230338
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6532617
LogD (pH = 7.4)
2.290305
Log P
2.6609862
Molar Refractivity
74.383
Polarizability
27.875797
Polar Surface Area
39.94
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