Molecule

ID:3851

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₈N₄O₅S
Molecular Mass
508.58932
Exact Mass
508.17804102
Charge
0
InChI
InChI=1S/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23-/m1/s1
InChIKey
GNANSBQAIRJZPA-DHIUTWEWSA-N
Canonic Smiles
OC(=O)[C@H]1CCCCN1C(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N
Isomeric Smiles
NC(=N)c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC[C@@H]2C(=O)O)c1
Calculated Properties
JChem
Acid pKa
3.3068748
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
0.949448
LogD (pH = 7.4)
0.95080745
Log P
0.95132065
Molar Refractivity
146.0203
Polarizability
53.960922
Polar Surface Area
153.65
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
0.9
LOG S
-4.57
Solubility (Water)
1.37e-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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