Molecule

ID:105733

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₀N₂O₉S
Molecular Mass
510.5573
Exact Mass
510.16720155
Charge
0
InChI
InChI=1S/C23H26N2O4.H2O4S.H2O/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-5(2,3)4;/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4);1H2/t13-,18?,19-,21-,22?,23+;;/m0../s1
InChIKey
CUPIRWMKFNPKKM-HZJBNZOKSA-N
Canonic Smiles
OS(=O)(=O)O.COc1cc2c(cc1OC)N1C3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3C(CC1=O)OCC=C4C2.O
Isomeric Smiles
O.OS(=O)(=O)O.O=C1N2c3cc(OC)c(OC)cc3[C@@]34C2[C@@H]2C(OCC=C5[C@@H]2C[C@@H]3N(CC4)C5)C1
Calculated Properties
JChem
Acid pKa
17.238964
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-2.5058765
LogD (pH = 7.4)
-0.84809655
Log P
0.6111788
Molar Refractivity
107.4341
Polarizability
41.799164
Polar Surface Area
51.24
Rotatable Bonds
2
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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