Molecule

ID:78921

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClNO₆
Molecular Mass
349.72258
Exact Mass
349.03531479
Charge
0
InChI
InChI=1S/C16H12ClNO6/c17-13-3-11-7-22-9-24-16(11)12(4-13)8-23-15-2-1-14(18(20)21)5-10(15)6-19/h1-6H,7-9H2
InChIKey
ZTYMPPYITZUTDB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1OCc1cc(Cl)cc2c1OCOC2)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)C=O)OCc1cc(cc2c1OCOC2)Cl)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
3.4532604
LogD (pH = 7.4)
3.4532604
Log P
3.4532604
Molar Refractivity
86.7181
Polarizability
32.51433
Polar Surface Area
90.58
Rotatable Bonds
5
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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