Molecule

ID:38910

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₃NO₄S
Molecular Mass
433.51942
Exact Mass
433.13477922
Charge
0
InChI
InChI=1S/C25H23NO4S/c27-24(28)23(16-31-15-17-8-2-1-3-9-17)26-25(29)30-14-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,26,29)(H,27,28)/t23-/m1/s1
InChIKey
AKXYVGAAQGLAMD-HSZRJFAPSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)CSCc1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C([C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)SCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.8334975
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4317238
LogD (pH = 7.4)
1.8548951
Log P
5.1015735
Molar Refractivity
121.6162
Polarizability
48.502308
Polar Surface Area
75.63
Rotatable Bonds
9
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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