Molecule

ID:111347

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₇NO₆S
Molecular Mass
527.67218
Exact Mass
527.23415891
Charge
0
InChI
InChI=1S/C29H35NO2.H2O4S/c1-17(2)23-15-9-19(5)28(31)26(23)25(21-11-13-22(14-12-21)30(7)8)27-24(18(3)4)16-10-20(6)29(27)32;1-5(2,3)4/h9-18H,1-8H3,(H,31,32);(H2,1,2,3,4)
InChIKey
XDLUYXXFTDRUCT-UHFFFAOYSA-N
Canonic Smiles
[O-]S(=O)(=O)O.C[N+](=C1C=C/C(=C(\c2c(ccc(c2O)C)C(C)C)/c2c(ccc(c2O)C)C(C)C)/C=C1)C
Isomeric Smiles
OS(=O)(=O)[O-].CC(C)c1c(c(O)c(C)cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c(ccc(C)c1O)C(C)C
Calculated Properties
JChem
Acid pKa
9.163211
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.0999017
LogD (pH = 7.4)
4.559984
Log P
4.089154
Molar Refractivity
159.5725
Polarizability
51.820576
Polar Surface Area
43.47
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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