Molecule

ID:114281

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃S
Molecular Mass
263.7459
Exact Mass
263.02839602
Charge
0
InChI
InChI=1S/C12H10ClN3S/c1-7-6-17-12-15-11(5-16(7)12)8-2-3-9(13)10(14)4-8/h2-6H,14H2,1H3
InChIKey
PMLBAJFRFHTOPA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1N)c1cn2c(n1)scc2C
Isomeric Smiles
c12n(cc(n1)c1cc(c(cc1)Cl)N)c(cs2)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6667233
LogD (pH = 7.4)
2.6767704
Log P
2.6769
Molar Refractivity
82.9315
Polarizability
27.685902
Polar Surface Area
43.32
Rotatable Bonds
1
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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