Molecule

ID:39274

General Information
Structure
Molecular Formula
C₂₅H₂₃NO₄S
Molecular Mass
433.51942
Exact Mass
433.13477922
Charge
0
InChI
InChI=1S/C25H23NO4S/c1-16(31-17-9-3-2-4-10-17)23(24(27)28)26-25(29)30-15-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,16,22-23H,15H2,1H3,(H,26,29)(H,27,28)/t16-,23-/m0/s1
InChIKey
VJOTZFRQJMLKED-HJPURHCSSA-N
Canonic Smiles
O=C(N[C@@H]([C@@H](Sc1ccccc1)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cccc(c1)S[C@H]([C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
Calculated Properties
JChem
Acid pKa
3.7588696
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.507584
LogD (pH = 7.4)
1.968723
Log P
5.2495127
Molar Refractivity
121.2706
Polarizability
48.48528
Polar Surface Area
75.63
Rotatable Bonds
8
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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