Molecule

ID:96313

General Information
Structure
Molecular Formula
C₁₈H₁₆BrClF₂N₂S
Molecular Mass
445.7518464
Exact Mass
443.98741564
Charge
0
InChI
InChI=1S/C18H15ClF2N2S.BrH/c1-2-9-23-17(12-3-5-13(19)6-4-12)11-24-18(23)22-16-8-7-14(20)10-15(16)21;/h3-8,10-11H,2,9H2,1H3;1H
InChIKey
BBTFVOJHFMKMSV-UHFFFAOYSA-N
Canonic Smiles
CCC[n+]1c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1F)F.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1F)F)CCC.[Br-]
Calculated Properties
JChem
Acid pKa
6.5299582
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.022225
LogD (pH = 7.4)
1.20734
Log P
2.0599878
Molar Refractivity
104.5854
Polarizability
36.679092
Polar Surface Area
15.91
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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