Molecule

ID:134103

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₆N₆O₅S
Molecular Mass
534.58684
Exact Mass
534.16853896
Charge
0
InChI
InChI=1S/2C13H11N3.H2O4S.H2O/c2*14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;1-5(2,3)4;/h2*1-7H,14-15H2;(H2,1,2,3,4);1H2
InChIKey
DTRLDKDFCPUGCA-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.Nc1ccc2c(c1)nc1c(c2)ccc(c1)N.O
Isomeric Smiles
c1cc(cc2c1cc1ccc(cc1n2)N)N.c1cc(cc2c1cc1ccc(cc1n2)N)N.O.OS(=O)(=O)O
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.1809355
LogD (pH = 7.4)
0.9445966
Log P
1.8483757
Molar Refractivity
65.4583
Polarizability
26.887074
Polar Surface Area
64.93
Rotatable Bonds
0
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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