Molecule

ID:116288

General Information
Structure
Molecular Formula
C₁₄H₁₂ClN₃S
Molecular Mass
289.78318
Exact Mass
289.04404608
Charge
0
InChI
InChI=1S/C14H12ClN3S/c1-9-11(15)5-6-12-13(9)18-14(19-12)17-8-10-4-2-3-7-16-10/h2-7H,8H2,1H3,(H,17,18)
InChIKey
NJRUTVRYDVNZQS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1C)nc(s2)NCc1ccccn1
Isomeric Smiles
n1c(sc2c1c(c(cc2)Cl)C)NCc1ncccc1
Calculated Properties
JChem
Acid pKa
14.250032
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9712732
LogD (pH = 7.4)
3.9761758
Log P
3.9762385
Molar Refractivity
78.5753
Polarizability
30.90842
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