Molecule

ID:39148

General Information
Structure
Molecular Formula
C₂₅H₂₁NO₄S
Molecular Mass
431.50354
Exact Mass
431.11912916
Charge
0
InChI
InChI=1S/C25H21NO4S/c27-24(28)22-15-31-23(16-8-2-1-3-9-16)26(22)25(29)30-14-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-23H,14-15H2,(H,27,28)/t22-,23?/m1/s1
InChIKey
ZVVZCIYXWWJGCS-WTQRLHSKSA-N
Canonic Smiles
OC(=O)[C@H]1CSC(N1C(=O)OCC1c2ccccc2c2c1cccc2)c1ccccc1
Isomeric Smiles
S1C(N([C@H](C1)C(=O)O)C(=O)OCC1c2c(c3c1cccc3)cccc2)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.7231646
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4189153
LogD (pH = 7.4)
1.8993498
Log P
5.1953416
Molar Refractivity
119.4733
Polarizability
47.773224
Polar Surface Area
66.84
Rotatable Bonds
5
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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