Molecule

ID:55685

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇Cl₂N₃S
Molecular Mass
294.24378
Exact Mass
293.05202392
Charge
0
InChI
InChI=1S/C11H15N3S.2ClH/c1-15-7-6-8(12)11-13-9-4-2-3-5-10(9)14-11;;/h2-5,8H,6-7,12H2,1H3,(H,13,14);2*1H/t8-;;/m0../s1
InChIKey
TWOXOTKMALMLKP-JZGIKJSDSA-N
Canonic Smiles
CSCC[C@@H](c1nc2c([nH]1)cccc2)N.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1cccc2)[C@@H](N)CCSC.Cl.Cl
Calculated Properties
JChem
Acid pKa
11.4106865
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.97298473
LogD (pH = 7.4)
0.65766996
Log P
1.6786315
Molar Refractivity
64.3515
Polarizability
26.641178
Polar Surface Area
54.7
Rotatable Bonds
4
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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