Molecule

ID:107268

General Information
Structure
MolImage
Molecular Formula
C₃₂H₂₂N₆Na₂O₇S₂
Molecular Mass
712.66262
Exact Mass
712.07867764
Charge
0
InChI
InChI=1S/C32H24N6O7S2.2Na/c33-26-14-9-20-15-23(46(40,41)42)16-28(39)30(20)32(26)38-36-22-12-7-19(8-13-22)18-5-10-21(11-6-18)35-37-27-17-29(47(43,44)45)24-3-1-2-4-25(24)31(27)34;;/h1-17,33,36,38H,34H2,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2
InChIKey
WZNGUHVOJYNZAA-UHFFFAOYSA-L
Canonic Smiles
N=C1C=CC2=CC(=CC(=O)C2=C1NNc1ccc(cc1)c1ccc(cc1)/N=N/c1cc(c2c(c1N)cccc2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Nc1c(cc(c2ccccc12)S(=O)(=O)[O-])/N=N/c1ccc(cc1)c1ccc(NNC2=C3C(=O)C=C(C=C3C=CC2=N)S(=O)(=O)[O-])cc1
Calculated Properties
JChem
Acid pKa
-2.2042797
H Acceptors
13
H Donor
4
LogD (pH = 5.5)
1.1904335
LogD (pH = 7.4)
0.7178991
Log P
2.1219218
Molar Refractivity
205.09
Polarizability
69.20598
Polar Surface Area
230.12
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation