Molecule

ID:95971

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₃BrF₂NOPS
Molecular Mass
452.2521874
Exact Mass
450.96069011
Charge
0
InChI
InChI=1S/C19H13BrF2NOPS/c20-16-11-13(21)12-17(22)18(16)23-19(26)25(24,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12H,(H,23,26)
InChIKey
IYOXVOVLRPXEFO-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c(c(c1)Br)NC(=S)P(=O)(c1ccccc1)c1ccccc1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cc(cc1F)F)Br
Calculated Properties
JChem
Acid pKa
5.0507326
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.2108026
LogD (pH = 7.4)
5.217047
Log P
6.7637
Molar Refractivity
109.1357
Polarizability
41.452595
Polar Surface Area
29.1
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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