Molecule

ID:81782

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClN₄O₄S
Molecular Mass
392.81682
Exact Mass
392.0346036
Charge
0
InChI
InChI=1S/C16H13ClN4O4S/c1-24-13-8-12(14(25-2)7-11(13)17)20-15(18-19-16(20)26)9-3-5-10(6-4-9)21(22)23/h3-8H,1-2H3,(H,19,26)
InChIKey
DAYCWRBFHWSJHZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)c(cc1n1c(S)nnc1c1ccc(cc1)[N+](=O)[O-])OC
Isomeric Smiles
n1(c2c(cc(c(c2)OC)Cl)OC)c(nnc1S)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.1477847
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.0896819
LogD (pH = 7.4)
2.675168
Log P
3.0991
Molar Refractivity
121.8632
Polarizability
38.7029
Polar Surface Area
94.99
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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