Molecule

ID:116172

General Information
Structure
Molecular Formula
C₁₄H₁₈BrN₃OS
Molecular Mass
356.28122
Exact Mass
355.03539521
Charge
0
InChI
InChI=1S/C14H18BrN3OS/c15-11-2-3-12-13(10-11)20-14(17-12)16-4-1-5-18-6-8-19-9-7-18/h2-3,10H,1,4-9H2,(H,16,17)
InChIKey
XEEVLXZBINVGKW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)sc(n2)NCCCN1CCOCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Br)NCCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
15.630497
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8054494
LogD (pH = 7.4)
2.8409698
Log P
2.8993564
Molar Refractivity
86.3776
Polarizability
33.871674
Polar Surface Area
37.39
Rotatable Bonds
5
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