Molecule

ID:110019

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₄N₂Na₂O₉S₃
Molecular Mass
662.662
Exact Mass
662.04393192
Charge
0
InChI
InChI=1S/C27H26N2O9S3.2Na/c1-28(2)19-9-5-17(6-10-19)26(18-7-11-20(12-8-18)29(3)4)24-16-25(40(33,34)35)22-14-13-21(39(30,31)32)15-23(22)27(24)41(36,37)38;;/h5-16H,1-4H3,(H2-,30,31,32,33,34,35,36,37,38);;/q;2*+1/p-2
InChIKey
ATSBNVRSTIHLLD-UHFFFAOYSA-L
Canonic Smiles
C[N+](=C1C=C/C(=C(/c2cc(c3c(c2S(=O)(=O)[O-])cc(cc3)S(=O)(=O)[O-])S(=O)(=O)[O-])\c2ccc(cc2)N(C)C)/C=C1)C.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].CN(C)c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1c(c2c(ccc(c2)S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.7747796
H Acceptors
10
H Donor
0
LogD (pH = 5.5)
-2.459567
LogD (pH = 7.4)
-2.8987713
Log P
-0.7674933
Molar Refractivity
176.5279
Polarizability
61.964565
Polar Surface Area
177.85
Rotatable Bonds
6
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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