Molecule

ID:72653

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅N₅O₈S₂
Molecular Mass
539.5819
Exact Mass
539.11445479
Charge
0
InChI
InChI=1S/C19H17N5O2.2CH4O3S/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23;2*1-5(2,3)4/h1-10H,(H3,20,21)(H4,22,23,24);2*1H3,(H,2,3,4)
InChIKey
SRXKIZXIRHMPFW-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)O.CS(=O)(=O)O.NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc2c(c1)ccc(c2)C(=N)N
Isomeric Smiles
c1(ccc(cc1)NC(=N)N)C(=O)Oc1cc2c(cc1)cc(cc2)C(=N)N.S(=O)(=O)(O)C.S(=O)(=O)(O)C
Calculated Properties
JChem
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-1.813672
LogD (pH = 7.4)
-0.27969515
Log P
2.5186195
Molar Refractivity
122.1174
Polarizability
38.512295
Polar Surface Area
138.07
Rotatable Bonds
5
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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