Molecule

ID:80428

General Information
Structure
Molecular Formula
C₁₅H₁₁BrCl₂N₂O₂S₂
Molecular Mass
466.20004
Exact Mass
463.88223696
Charge
0
InChI
InChI=1S/C15H11Cl2N2O2S2.BrH/c16-14-3-1-12(22-14)10(20)7-18-5-6-19(9-18)8-11(21)13-2-4-15(17)23-13;/h1-6,9H,7-8H2;1H/q+1;/p-1
InChIKey
ZCNMVWDVIOZLRD-UHFFFAOYSA-M
Canonic Smiles
Clc1ccc(s1)C(=O)Cn1cc[n+](c1)CC(=O)c1ccc(s1)Cl.[Br-]
Isomeric Smiles
[n+]1(cn(CC(=O)c2ccc(s2)Cl)cc1)CC(=O)c1ccc(s1)Cl.[Br-]
Calculated Properties
JChem
Acid pKa
13.361566
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.3604123
LogD (pH = 7.4)
0.36041182
Log P
0.3604123
Molar Refractivity
90.3653
Polarizability
35.407127
Polar Surface Area
42.95
Rotatable Bonds
6
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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