Molecule

ID:83055

General Information
Structure
Molecular Formula
C₈H₈ClN₃O₄S
Molecular Mass
277.68482
Exact Mass
276.99240443
Charge
0
InChI
InChI=1S/C8H8ClN3O4S/c9-7-5(11(13)14)6(12(15)16)8(17-7)10-3-4-1-2-4/h4,10H,1-3H2
InChIKey
BAHQWUMTFRNEPA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(NCC2CC2)sc(c1[N+](=O)[O-])Cl
Isomeric Smiles
s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])NCC1CC1
Calculated Properties
JChem
Acid pKa
14.130091
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.4730482
LogD (pH = 7.4)
3.4730482
Log P
3.4730482
Molar Refractivity
63.0736
Polarizability
22.865273
Polar Surface Area
103.67
Rotatable Bonds
5
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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