Molecule

ID:64861

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₄N₄O₃S
Molecular Mass
472.55876
Exact Mass
472.15691165
Charge
0
InChI
InChI=1S/C26H24N4O3S/c1-34-15-14-23(25(31)30-24-13-7-6-12-22(24)28-29-30)27-26(32)33-16-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h2-13,21,23H,14-16H2,1H3,(H,27,32)/t23-/m0/s1
InChIKey
QGWMZYQHYMANTL-QHCPKHFHSA-N
Canonic Smiles
CSCC[C@@H](C(=O)n1nnc2c1cccc2)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@@H](C(=O)n1nnc2c1cccc2)(CCSC)NC(=O)OCC1c2c(cccc2)c2c1cccc2
Calculated Properties
JChem
Acid pKa
12.299731
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.541182
LogD (pH = 7.4)
4.5411773
Log P
4.5411825
Molar Refractivity
132.3505
Polarizability
53.35395
Polar Surface Area
86.11
Rotatable Bonds
8
Lipinski's Rule of Five
true
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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