Molecule

ID:6095

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₃NO₅S
Molecular Mass
437.50812
Exact Mass
437.12969384
Charge
0
InChI
InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKey
DAYKLWSKQJBGCS-NRFANRHFSA-N
Canonic Smiles
CO[C@H](C(=O)O)Cc1ccc(c2c1scc2)OCCc1nc(oc1C)c1ccccc1
Isomeric Smiles
Cc1oc(c2ccccc2)nc1CCOc1ccc(c2c1ccs2)C[C@H](OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3021
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.5323975
LogD (pH = 7.4)
1.7935607
Log P
4.7551575
Molar Refractivity
127.7638
Polarizability
46.95066
Polar Surface Area
81.79
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.7
LOG S
-4.74
Solubility (Water)
7.97e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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