Molecule

ID:81461

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrClN₃O₂S
Molecular Mass
336.59278
Exact Mass
334.91308716
Charge
0
InChI
InChI=1S/C9H6ClN3O2S.BrH/c10-7-2-1-5(13(14)15)3-6(7)8-4-16-9(11)12-8;/h1-4H,(H2,11,12);1H
InChIKey
MQJBDABTNPVNAK-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1cc(ccc1Cl)[N+](=O)[O-].Br
Isomeric Smiles
n1c(N)scc1c1c(ccc(c1)[N+](=O)[O-])Cl.Br
Calculated Properties
JChem
Acid pKa
16.65281
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0511959
LogD (pH = 7.4)
3.0642974
Log P
3.0644672
Molar Refractivity
62.3338
Polarizability
24.000525
Polar Surface Area
84.73
Rotatable Bonds
2
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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