Molecule

ID:116309

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClN₃S
Molecular Mass
275.7566
Exact Mass
275.02839602
Charge
0
InChI
InChI=1S/C13H10ClN3S/c14-10-4-1-5-11-12(10)17-13(18-11)16-8-9-3-2-6-15-7-9/h1-7H,8H2,(H,16,17)
InChIKey
NTFXFVYJHFTQPI-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc2c1nc(s2)NCc1cccnc1
Isomeric Smiles
n1c(sc2c1c(Cl)ccc2)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
14.482887
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3083518
LogD (pH = 7.4)
3.3803258
Log P
3.3813453
Molar Refractivity
74.0563
Polarizability
29.170715
Polar Surface Area
37.81
Rotatable Bonds
3
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