Molecule

ID:80959

General Information
Structure
Molecular Formula
C₁₇H₂₇Cl₂INPS
Molecular Mass
506.252211
Exact Mass
505.00236086
Charge
0
InChI
InChI=1S/C17H27Cl2NPS.HI/c1-5-10-21(11-6-2,12-7-3)17(22-4)20-16-13-14(18)8-9-15(16)19;/h8-9,13H,5-7,10-12H2,1-4H3;1H/q+1;/p-1
InChIKey
MVSOVVCLGACBNY-UHFFFAOYSA-M
Canonic Smiles
CCC[P+](/C(=N/c1cc(Cl)ccc1Cl)/SC)(CCC)CCC.[I-]
Isomeric Smiles
N(=C(\[P+](CCC)(CCC)CCC)/SC)/c1c(ccc(c1)Cl)Cl.[I-]
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
7.215719
LogD (pH = 7.4)
7.215719
Log P
7.215719
Molar Refractivity
106.4531
Polarizability
41.22651
Polar Surface Area
12.36
Rotatable Bonds
9
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
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References
Bioactivity
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