Molecule

ID:116273

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClN₃S
Molecular Mass
275.7566
Exact Mass
275.02839602
Charge
0
InChI
InChI=1S/C13H10ClN3S/c14-9-4-5-11-12(7-9)18-13(17-11)16-8-10-3-1-2-6-15-10/h1-7H,8H2,(H,16,17)
InChIKey
NDOLDUHURKFDGQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)sc(n2)NCc1ccccn1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Cl)NCc1ncccc1
Calculated Properties
JChem
Acid pKa
13.852465
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4591355
LogD (pH = 7.4)
3.4627705
Log P
3.4628172
Molar Refractivity
73.5341
Polarizability
29.146486
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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