Molecule

ID:5248

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆IN₃OS
Molecular Mass
485.34071
Exact Mass
485.00588115
Charge
0
InChI
InChI=1S/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m1/s1
InChIKey
RXDZANYWRNIAOR-HHHXNRCGSA-N
Canonic Smiles
Ic1cccc(c1)c1[nH]c(nc1c1ccncc1)c1ccc(cc1)[S@](=O)C
Isomeric Smiles
c1(nc(c([nH]1)c1cc(I)ccc1)c1ccncc1)c1ccc(cc1)[S@](=O)C
Calculated Properties
JChem
Acid pKa
11.795923
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8303993
LogD (pH = 7.4)
3.9232132
Log P
3.9245348
Molar Refractivity
129.4595
Polarizability
48.730324
Polar Surface Area
58.64
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.99
LOG S
-4.37
Solubility (Water)
2.08e-02 g/l
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
References
Bioactivity
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