Molecule

ID:80298

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₄IN₂PS
Molecular Mass
578.446791
Exact Mass
578.04425441
Charge
0
InChI
InChI=1S/C28H24N2PS.HI/c1-32-28-27(29-26(30-28)22-14-6-2-7-15-22)31(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25;/h2-21H,1H3,(H,29,30);1H/q+1;/p-1
InChIKey
XVTMSCBNJYLLGR-UHFFFAOYSA-M
Canonic Smiles
CSc1[nH]c(nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[I-]
Isomeric Smiles
n1c(c2ccccc2)[nH]c(c1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)SC.[I-]
Calculated Properties
JChem
Acid pKa
4.6607037
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.6624026
LogD (pH = 7.4)
6.3902755
Log P
7.296459
Molar Refractivity
147.4793
Polarizability
54.157513
Polar Surface Area
28.68
Rotatable Bonds
6
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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