Molecule

ID:1799

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₉NO₅S
Molecular Mass
479.58786
Exact Mass
479.17664403
Charge
0
InChI
InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1
InChIKey
GDRNWAKVNIROCG-DEOSSOPVSA-N
Canonic Smiles
O=c1oc2CCCCCCc2c(c1[C@H](c1cccc(c1)NS(=O)(=O)c1ccccc1)C1CC1)O
Isomeric Smiles
Oc1c([C@@H](C2CC2)c2cccc(NS(=O)(=O)c3ccccc3)c2)c(=O)oc2c1CCCCCC2
Calculated Properties
JChem
Acid pKa
6.5205865
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
5.1619267
LogD (pH = 7.4)
4.1733
Log P
5.2014146
Molar Refractivity
132.395
Polarizability
51.526543
Polar Surface Area
92.7
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.71
LOG S
-5.44
Solubility (Water)
1.73e-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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