Molecule

ID:12333

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₄S
Molecular Mass
252.72326
Exact Mass
252.02364499
Charge
0
InChI
InChI=1S/C10H9ClN4S/c1-6-5-7(2)13-10(12-6)16-9-4-3-8(11)14-15-9/h3-5H,1-2H3
InChIKey
ZSLWAOIOTVDJTQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)Sc1nc(C)cc(n1)C
Isomeric Smiles
c1(ccc(nn1)Sc1nc(cc(n1)C)C)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.400853
LogD (pH = 7.4)
2.4012432
Log P
2.4012482
Molar Refractivity
68.4214
Polarizability
24.932821
Polar Surface Area
51.56
Rotatable Bonds
2
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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