Molecule

ID:83051

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClN₃O₄S
Molecular Mass
251.64754
Exact Mass
250.97675437
Charge
0
InChI
InChI=1S/C6H6ClN3O4S/c1-2-8-6-4(10(13)14)3(9(11)12)5(7)15-6/h8H,2H2,1H3
InChIKey
XHNHGKKLRKKWCE-UHFFFAOYSA-N
Canonic Smiles
CCNc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl
Isomeric Smiles
s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])NCC
Calculated Properties
JChem
Acid pKa
14.345844
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.0492787
LogD (pH = 7.4)
3.0492787
Log P
3.0492787
Molar Refractivity
55.8802
Polarizability
19.962742
Polar Surface Area
103.67
Rotatable Bonds
4
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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