Molecule

ID:118188

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃S
Molecular Mass
283.82012
Exact Mass
283.09099627
Charge
0
InChI
InChI=1S/C13H18ClN3S/c1-3-17(4-2)8-7-15-13-16-11-6-5-10(14)9-12(11)18-13/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKey
YZXVQIDQLMNKPA-UHFFFAOYSA-N
Canonic Smiles
CCN(CCNc1nc2c(s1)cc(cc2)Cl)CC
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Cl)NCCN(CC)CC
Calculated Properties
JChem
Acid pKa
15.083322
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3329036
LogD (pH = 7.4)
1.8467784
Log P
3.606805
Molar Refractivity
79.1169
Polarizability
31.187853
Polar Surface Area
28.16
Rotatable Bonds
6
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