Molecule

ID:116258

General Information
Structure
Molecular Formula
C₁₂H₁₄ClN₃OS
Molecular Mass
283.77706
Exact Mass
283.05461076
Charge
0
InChI
InChI=1S/C12H14ClN3OS/c1-17-9-3-2-8(13)11-10(9)15-12(18-11)16-6-4-14-5-7-16/h2-3,14H,4-7H2,1H3
InChIKey
ZNTFNQOJMZXXAJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1nc(s2)N1CCNCC1)Cl
Isomeric Smiles
c1(nc2c(s1)c(ccc2OC)Cl)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.097263396
LogD (pH = 7.4)
1.5111651
Log P
2.8162107
Molar Refractivity
73.054
Polarizability
29.328142
Polar Surface Area
37.39
Rotatable Bonds
2
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