Molecule

ID:80391

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃ClN₂O₄S
Molecular Mass
340.78202
Exact Mass
340.02845559
Charge
0
InChI
InChI=1S/C14H13ClN2O4S/c15-13-8-1-3-9(4-2-8)14(13)22-12-6-5-10(16(18)19)7-11(12)17(20)21/h1,3,5-9,13-14H,2,4H2
InChIKey
DLPPCOIUXKIEMT-UHFFFAOYSA-N
Canonic Smiles
ClC1C2CCC(C1Sc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C=C2
Isomeric Smiles
[N+](=O)(c1cc(ccc1SC1C(C2C=CC1CC2)Cl)[N+](=O)[O-])[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.1791787
LogD (pH = 7.4)
4.1791787
Log P
4.1791787
Molar Refractivity
87.326
Polarizability
32.078342
Polar Surface Area
91.64
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
No Data Available
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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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