Molecule

ID:116279

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClN₃S
Molecular Mass
275.7566
Exact Mass
275.02839602
Charge
0
InChI
InChI=1S/C13H10ClN3S/c14-10-5-3-6-11-12(10)17-13(18-11)16-8-9-4-1-2-7-15-9/h1-7H,8H2,(H,16,17)
InChIKey
RUYFIVYJESEJOA-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc2c1nc(s2)NCc1ccccn1
Isomeric Smiles
n1c(sc2c1c(Cl)ccc2)NCc1ncccc1
Calculated Properties
JChem
Acid pKa
13.892402
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4610946
LogD (pH = 7.4)
3.4627953
Log P
3.4628172
Molar Refractivity
73.5341
Polarizability
29.171595
Polar Surface Area
37.81
Rotatable Bonds
3
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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