Molecule

ID:103983

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₅F₂N₃OS
Molecular Mass
477.5687064
Exact Mass
477.16863988
Charge
0
InChI
InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
InChIKey
JUQLTPCYUFPYKE-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)/C(=C/1\CCN(CC1)CCc1c(C)nc2n(c1=O)ccs2)/c1ccc(cc1)F
Isomeric Smiles
Cc1c(CCN2CC/C(=C(/c3ccc(F)cc3)\c3ccc(F)cc3)/CC2)c(=O)n2ccsc2n1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8512743
LogD (pH = 7.4)
4.6147885
Log P
5.3129544
Molar Refractivity
144.4701
Polarizability
50.55729
Polar Surface Area
35.91
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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