Molecule

ID:110353

General Information
Structure
MolImage
Molecular Formula
C₃₄H₂₅N₂NaO₆S
Molecular Mass
612.62687
Exact Mass
612.13310181
Charge
0
InChI
InChI=1S/C34H26N2O6S.Na/c1-20-7-3-6-10-29(20)35-22-11-14-27-31(18-22)42-32-19-23(36-30-16-13-24(17-21(30)2)43(39,40)41)12-15-28(32)33(27)25-8-4-5-9-26(25)34(37)38;/h3-19,35H,1-2H3,(H,37,38)(H,39,40,41);/q;+1/p-1
InChIKey
FRCXWIMQWXXKSC-UHFFFAOYSA-M
Canonic Smiles
OC(=O)c1ccccc1c1c2cc/c(=N\c3ccc(cc3C)S(=O)(=O)[O-])/cc2oc2c1ccc(c2)Nc1ccccc1C.[Na+]
Isomeric Smiles
[Na+].Cc1ccccc1Nc1cc2c(cc1)c(c1ccccc1C(=O)O)c1cc/c(=N\c3ccc(cc3C)S(=O)(=O)[O-])/cc1o2
Calculated Properties
JChem
Acid pKa
-2.5267184
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
4.9902987
LogD (pH = 7.4)
1.9459668
Log P
7.251225
Molar Refractivity
178.2467
Polarizability
62.73561
Polar Surface Area
128.12
Rotatable Bonds
5
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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