Molecule

ID:79015

General Information
Structure
Molecular Formula
C₁₈H₁₁ClN₂O₆S
Molecular Mass
418.80774
Exact Mass
418.00263476
Charge
0
InChI
InChI=1S/C18H11ClN2O6S/c19-17-14(7-4-10-20-17)18(22)27-16-11-13(8-9-15(16)21(23)24)28(25,26)12-5-2-1-3-6-12/h1-11H
InChIKey
QHJGVIVSRWUNBB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1Cl)Oc1cc(ccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)[N+](=O)[O-])OC(=O)c1cccnc1Cl)c1ccccc1
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
4.136049
LogD (pH = 7.4)
4.1360493
Log P
4.1360493
Molar Refractivity
102.427
Polarizability
39.573692
Polar Surface Area
119.15
Rotatable Bonds
6
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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