Molecule

ID:131947

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₈Cl₂N₄O₂S₂
Molecular Mass
563.56212
Exact Mass
562.10307352
Charge
0
InChI
InChI=1S/C26H26N4O2S2.2ClH/c27-23(25(31)29-21-11-9-17-5-1-3-7-19(17)13-21)15-33-34-16-24(28)26(32)30-22-12-10-18-6-2-4-8-20(18)14-22;;/h1-14,23-24H,15-16,27-28H2,(H,29,31)(H,30,32);2*1H/t23-,24+;;
InChIKey
SVTSKSGXHPXOGU-RMVGASQLSA-N
Canonic Smiles
O=C([C@H](CSSC[C@H](C(=O)Nc1ccc2c(c1)cccc2)N)N)Nc1ccc2c(c1)cccc2.Cl.Cl
Isomeric Smiles
c1ccc2cc(ccc2c1)NC(=O)[C@@H](CSSC[C@@H](C(=O)Nc1ccc2ccccc2c1)N)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.902234
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.9797807
LogD (pH = 7.4)
2.3870614
Log P
3.474673
Molar Refractivity
144.3268
Polarizability
57.669483
Polar Surface Area
110.24
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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