Molecule

ID:83061

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃O₄S₃
Molecular Mass
379.8628
Exact Mass
378.9521965
Charge
0
InChI
InChI=1S/C11H10ClN3O4S3/c1-11(2,3)5-4-20-10(13-5)22-9-7(15(18)19)6(14(16)17)8(12)21-9/h4H,1-3H3
InChIKey
LCDYDKNMLZKONB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(Sc2scc(n2)C(C)(C)C)sc(c1[N+](=O)[O-])Cl
Isomeric Smiles
s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])Sc1nc(cs1)C(C)(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
6.0323815
LogD (pH = 7.4)
6.0323915
Log P
6.0323915
Molar Refractivity
86.5975
Polarizability
32.803535
Polar Surface Area
104.53
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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