Molecule

ID:129652

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₀N₂O₇S₂
Molecular Mass
558.6663
Exact Mass
558.14944331
Charge
0
InChI
InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)
InChIKey
IOOMXAQUNPWDLL-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc2c(c1)oc1c(c2c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)O)ccc(=[N+](CC)CC)c1)CC
Isomeric Smiles
O=S(=O)(O)c1ccc(c2c3c(oc4c2ccc(=[N+](CC)CC)c4)cc(cc3)N(CC)CC)c(c1)S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.6820323
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
0.23346275
LogD (pH = 7.4)
-0.07089382
Log P
1.2504811
Molar Refractivity
170.7872
Polarizability
57.350517
Polar Surface Area
127.05
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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