Molecule

ID:106658

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₄N₂O₃S
Molecular Mass
444.54536
Exact Mass
444.15076364
Charge
0
InChI
InChI=1S/C26H24N2O3S/c29-25(32-18-20-11-5-2-6-12-20)24(15-21-16-27-23-14-8-7-13-22(21)23)28-26(30)31-17-19-9-3-1-4-10-19/h1-14,16,24,27H,15,17-18H2,(H,28,30)/t24-/m0/s1
InChIKey
NBANAGBDNIIDRJ-DEOSSOPVSA-N
Canonic Smiles
O=C(N[C@H](C(=O)SCc1ccccc1)Cc1c[nH]c2c1cccc2)OCc1ccccc1
Isomeric Smiles
O=C(N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)SCc1ccccc1)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.601988
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.8602066
LogD (pH = 7.4)
5.8602066
Log P
5.8602066
Molar Refractivity
127.6094
Polarizability
50.868896
Polar Surface Area
71.19
Rotatable Bonds
10
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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