Molecule

ID:83293

General Information
Structure
Molecular Formula
C₂₁H₁₈ClN₃S
Molecular Mass
379.90572
Exact Mass
379.09099627
Charge
0
InChI
InChI=1S/C21H18N3S.ClH/c1-4-10-18(11-5-1)16-25-21-22-24(20-14-8-3-9-15-20)17-23(21)19-12-6-2-7-13-19;/h1-15,17H,16H2;1H/q+1;/p-1
InChIKey
CUQJXLCOFDZNSD-UHFFFAOYSA-M
Canonic Smiles
c1ccc(cc1)CSc1nn(c[n+]1c1ccccc1)c1ccccc1.[Cl-]
Isomeric Smiles
[n+]1(cn(c2ccccc2)nc1SCc1ccccc1)c1ccccc1.[Cl-]
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.304561
LogD (pH = 7.4)
3.304561
Log P
3.304561
Molar Refractivity
114.9027
Polarizability
41.650963
Polar Surface Area
21.7
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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