Molecule

ID:96401

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₅ClF₃N₃O₄S
Molecular Mass
521.8961096
Exact Mass
521.04238932
Charge
0
InChI
InChI=1S/C23H15ClF3N3O4S/c1-11-20(12(2)31)21(13-4-6-14(34-3)7-5-13)15(10-28)22(29-11)35-19-9-17(24)16(23(25,26)27)8-18(19)30(32)33/h4-9H,1-3H3
InChIKey
QZMAZOAATGJWKS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(nc(c(c1c1ccc(cc1)OC)C(=O)C)C)Sc1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[N+](=O)(c1cc(c(cc1Sc1c(c(c(c(n1)C)C(=O)C)c1ccc(cc1)OC)C#N)Cl)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
15.477335
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
5.9953246
LogD (pH = 7.4)
5.9953256
Log P
5.9953256
Molar Refractivity
127.3172
Polarizability
47.76292
Polar Surface Area
108.8
Rotatable Bonds
7
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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