Molecule

ID:42055

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃Cl₂N₃S₂
Molecular Mass
334.28772
Exact Mass
332.99279479
Charge
0
InChI
InChI=1S/C12H13Cl2N3S2/c1-2-17-11(15-16-12(17)18)7-19-6-8-9(13)4-3-5-10(8)14/h3-5H,2,6-7H2,1H3,(H,16,18)
InChIKey
MZLUKFIIDUVGRL-UHFFFAOYSA-N
Canonic Smiles
CCn1c(CSCc2c(Cl)cccc2Cl)nnc1S
Isomeric Smiles
n1(c(nnc1CSCc1c(Cl)cccc1Cl)S)CC
Calculated Properties
JChem
Acid pKa
7.101174
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8073082
LogD (pH = 7.4)
3.3732724
Log P
3.8176892
Molar Refractivity
87.5497
Polarizability
33.051773
Polar Surface Area
30.71
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