Molecule

ID:83050

General Information
Structure
Molecular Formula
C₈H₈ClN₃O₅S
Molecular Mass
293.68422
Exact Mass
292.98731905
Charge
0
InChI
InChI=1S/C8H8ClN3O5S/c9-7-5(11(13)14)6(12(15)16)8(18-7)10-1-3-17-4-2-10/h1-4H2
InChIKey
ZAUAZIZNNOLHEG-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(sc(c1[N+](=O)[O-])Cl)N1CCOCC1
Isomeric Smiles
s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])N1CCOCC1
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.4592361
LogD (pH = 7.4)
2.4592361
Log P
2.4592361
Molar Refractivity
64.4409
Polarizability
23.650492
Polar Surface Area
104.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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