Molecule

ID:64824

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrN₃S
Molecular Mass
230.08506
Exact Mass
228.93093014
Charge
0
InChI
InChI=1S/C6H4BrN3S/c7-4-1-2-5-8-9-6(11)10(5)3-4/h1-3H,(H,9,11)
InChIKey
AFQWVXJSXQFTIS-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2n(c1)c(S)nn2
Isomeric Smiles
c1c(cn2c(c1)nnc2S)Br
Calculated Properties
JChem
Acid pKa
6.9890165
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3319246
LogD (pH = 7.4)
0.83191085
Log P
1.3453076
Molar Refractivity
51.2585
Polarizability
18.391321
Polar Surface Area
30.19
Rotatable Bonds
0
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