Molecule

ID:171

General Information
Structure
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Molecular Formula
C₁₈H₂₁NaO₅S
Molecular Mass
372.41111
Exact Mass
372.10073905
Charge
0
InChI
InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1
InChIKey
VUCAHVBMSFIGAI-ZFINNJDLSA-M
Canonic Smiles
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)[O-].[Na+]
Isomeric Smiles
c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@@](CC1)(C)C(=O)CC2)OS(=O)(=O)[O-].[Na+]
Calculated Properties
JChem
LogD (pH = 7.4)
1.46
LogD (pH = 5.5)
1.46
Log P
3.83
Rotatable Bonds
2
H Donor
0
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
-1.75
Polar Surface Area
83.50
Polarizability
36.34
Molar Refractivity
87.95
LOG S
-4.46
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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