Molecule

ID:116355

General Information
Structure
Molecular Formula
C₁₃H₁₃ClN₄S
Molecular Mass
292.78712
Exact Mass
292.05494512
Charge
0
InChI
InChI=1S/C13H13ClN4S/c14-10-3-1-4-11-12(10)17-13(19-11)16-5-2-7-18-8-6-15-9-18/h1,3-4,6,8-9H,2,5,7H2,(H,16,17)
InChIKey
FOYVLCQQDIUGRX-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc2c1nc(s2)NCCCn1cncc1
Isomeric Smiles
n1c(sc2c1c(Cl)ccc2)NCCCn1cncc1
Calculated Properties
JChem
Acid pKa
15.684309
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3081295
LogD (pH = 7.4)
2.77276
Log P
2.8414311
Molar Refractivity
78.4065
Polarizability
30.496548
Polar Surface Area
42.74
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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