Molecule

ID:103583

General Information
Structure
MolImage
Molecular Formula
C₃₂H₂₆N₃Na₅O₁₂
Molecular Mass
759.51059
Exact Mass
759.10049469
Charge
0
InChI
InChI=1S/C32H31N3O12.5Na/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22;;;;;/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);;;;;/q;5*+1/p-5
InChIKey
LFNRCUIINCZPOA-UHFFFAOYSA-I
Canonic Smiles
[O-]C(=O)CN(c1ccc(cc1OCCOc1cc(C)ccc1N(CC(=O)[O-])CC(=O)[O-])c1[nH]c2c(c1)ccc(c2)C(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].[Na+].[Na+].Cc1cc(OCCOc2cc(ccc2N(CC(=O)[O-])CC(=O)[O-])c2cc3c([nH]2)cc(cc3)C(=O)[O-])c(cc1)N(CC(=O)[O-])CC(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.1654644
H Acceptors
14
H Donor
1
LogD (pH = 5.5)
-4.5903816
LogD (pH = 7.4)
-12.586389
Log P
3.4246378
Molar Refractivity
218.8521
Polarizability
63.81854
Polar Surface Area
241.38
Rotatable Bonds
17
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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