Molecule

ID:112486

General Information
Structure
Molecular Formula
C₂₉H₂₅IN₂S₂
Molecular Mass
592.55667
Exact Mass
592.05038881
Charge
0
InChI
InChI=1S/C29H25N2S2.HI/c1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey
FMJJHXXHXVIAON-UHFFFAOYSA-M
Canonic Smiles
CCn1/c(=C/C=C/c2sc3c([n+]2CC)c2ccccc2cc3)/sc2c1c1ccccc1cc2.[I-]
Isomeric Smiles
[I-].CCn1/c(=C/C=C/c2[n+](CC)c3c4ccccc4ccc3s2)/sc2ccc3ccccc3c12
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.9690313
LogD (pH = 7.4)
3.9690316
Log P
3.9690316
Molar Refractivity
165.0184
Polarizability
58.4722
Polar Surface Area
7.12
Rotatable Bonds
4
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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