Molecule

ID:28038

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃OS
Molecular Mass
283.77706
Exact Mass
283.05461076
Charge
0
InChI
InChI=1S/C12H14ClN3OS/c1-3-16-11(14-15-12(16)18)8(2)17-10-7-5-4-6-9(10)13/h4-8H,3H2,1-2H3,(H,15,18)
InChIKey
VBAIBNFUSIVKKB-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1C(Oc1ccccc1Cl)C
Isomeric Smiles
n1(c(nnc1S)C(Oc1c(Cl)cccc1)C)CC
Calculated Properties
JChem
Acid pKa
7.3250403
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.058818
LogD (pH = 7.4)
2.7438412
Log P
3.0650425
Molar Refractivity
76.0589
Polarizability
28.792898
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