Molecule

ID:103603

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₆FN₃OS
Molecular Mass
459.5782432
Exact Mass
459.17806169
Charge
0
InChI
InChI=1S/C27H26FN3OS/c1-19-24(26(32)31-17-18-33-27(31)29-19)13-16-30-14-11-22(12-15-30)25(20-5-3-2-4-6-20)21-7-9-23(28)10-8-21/h2-10,17-18H,11-16H2,1H3
InChIKey
MFVJXLPANKSLLD-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)/C(=C/1\CCN(CC1)CCc1c(C)nc2n(c1=O)ccs2)/c1ccccc1
Isomeric Smiles
Cc1c(CCN2CC/C(=C(/c3ccccc3)\c3ccc(F)cc3)/CC2)c(=O)n2ccsc2n1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6849563
LogD (pH = 7.4)
4.4510875
Log P
5.1702523
Molar Refractivity
144.2537
Polarizability
50.906414
Polar Surface Area
35.91
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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