Molecule

ID:55250

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄N₆O₈S
Molecular Mass
484.48356
Exact Mass
484.13763276
Charge
0
InChI
InChI=1S/2C9H11N3O2.H2O4S/c2*10-9(11)12-4-6-1-2-7-8(3-6)14-5-13-7;1-5(2,3)4/h2*1-3H,4-5H2,(H4,10,11,12);(H2,1,2,3,4)
InChIKey
QMXJIKQXUYRZIE-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.NC(=N)NCc1ccc2c(c1)OCO2.NC(=N)NCc1ccc2c(c1)OCO2
Isomeric Smiles
C(=N)(NCc1cc2c(OCO2)cc1)N.OS(=O)(=O)O.C(=N)(NCc1cc2c(OCO2)cc1)N
Calculated Properties
JChem
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.0269494
LogD (pH = 7.4)
-2.0244198
Log P
0.38847697
Molar Refractivity
61.0129
Polarizability
19.497839
Polar Surface Area
80.36
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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