Molecule

ID:129936

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₅Cl₂F₃N₄OS
Molecular Mass
617.5119096
Exact Mass
616.10782246
Charge
0
InChI
InChI=1S/C30H25Cl2F3N4OS/c1-2-23-27(29(40)37-38-16-4-3-5-17-38)36-39(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-8-19-6-9-20(10-7-19)30(33,34)35/h6-7,9-11,13-15,18H,2-5,16-17H2,1H3,(H,37,40)
InChIKey
VQOCBFYUDSBDCZ-UHFFFAOYSA-N
Canonic Smiles
CCc1c(nn(c1c1ccc(s1)C#Cc1ccc(cc1)C(F)(F)F)c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1
Isomeric Smiles
O=C(c1nn(c2ccc(Cl)cc2Cl)c(c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CC)NN1CCCCC1
Calculated Properties
JChem
Acid pKa
12.318457
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
8.656975
LogD (pH = 7.4)
8.6570215
Log P
8.657026
Molar Refractivity
153.1113
Polarizability
60.263184
Polar Surface Area
50.16
Rotatable Bonds
8
Lipinski's Rule of Five
false
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
References
Bioactivity
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