Molecule

ID:38905

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₄N₂O₄S
Molecular Mass
448.53406
Exact Mass
448.14567826
Charge
0
InChI
InChI=1S/C25H24N2O4S/c28-24(29)23(16-32-14-11-17-9-12-26-13-10-17)27-25(30)31-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22-23H,11,14-16H2,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKey
WYSIURZWHSQBII-QHCPKHFHSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CSCCc1ccncc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](CSCCc1ccncc1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.6449895
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.7873273
LogD (pH = 7.4)
1.338323
Log P
2.943276
Molar Refractivity
124.2143
Polarizability
49.35907
Polar Surface Area
88.52
Rotatable Bonds
10
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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