Molecule

ID:133196

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄NaO₅S
Molecular Mass
375.43493
Exact Mass
375.12421415
Charge
0
InChI
InChI=1S/C18H24O5S.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;/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22);/t14-,15-,16+,17+,18+;/m1./s1
InChIKey
RUVRVMKBSLGUND-CMZLOHJFSA-N
Canonic Smiles
O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)O.[Na]
Isomeric Smiles
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OS(=O)(=O)O.[Na]
Calculated Properties
JChem
Acid pKa
-1.8036726
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8937949
LogD (pH = 7.4)
0.89378923
Log P
1.5651662
Molar Refractivity
89.8965
Polarizability
36.028423
Polar Surface Area
83.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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