Molecule

ID:104054

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₅F₂N₃OS
Molecular Mass
489.5794064
Exact Mass
489.16863988
Charge
0
InChI
InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
InChIKey
ZCNBZFRECRPCKU-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)/C(=C/1\CCN(CC1)CCn1c(=S)[nH]c2c(c1=O)cccc2)/c1ccc(cc1)F
Isomeric Smiles
Fc1ccc(cc1)/C(=C\1/CCN(CCn2c(=S)[nH]c3c(cccc3)c2=O)CC1)/c1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
5.14537
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.892946
LogD (pH = 7.4)
5.174799
Log P
4.999959
Molar Refractivity
150.9049
Polarizability
52.6834
Polar Surface Area
35.58
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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