Molecule

ID:44247

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆ClN₃OS
Molecular Mass
297.80364
Exact Mass
297.07026083
Charge
0
InChI
InChI=1S/C13H16ClN3OS/c1-2-3-8-17-12(15-16-13(17)19)9-18-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,16,19)
InChIKey
AEROGEQLUCLNFJ-UHFFFAOYSA-N
Canonic Smiles
CCCCn1c(COc2ccc(cc2)Cl)nnc1S
Isomeric Smiles
n1(c(nnc1COc1ccc(Cl)cc1)S)CCCC
Calculated Properties
JChem
Acid pKa
7.3985248
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4581022
LogD (pH = 7.4)
3.1776328
Log P
3.4633694
Molar Refractivity
80.69
Polarizability
30.602188
Polar Surface Area
39.94
Rotatable Bonds
6
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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