Molecule

ID:82018

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClN₂O₄
Molecular Mass
304.68526
Exact Mass
304.02508446
Charge
0
InChI
InChI=1S/C14H9ClN2O4/c1-21-7-2-4-10-8(6-7)14(18)12-9(15)3-5-11(17(19)20)13(12)16-10/h2-6H,1H3,(H,16,18)
InChIKey
WUQQKUISNKRKFK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(=O)c1c([nH]2)c(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
[nH]1c2c(c(ccc2[N+](=O)[O-])Cl)c(=O)c2cc(ccc12)OC
Calculated Properties
JChem
Acid pKa
12.83577
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.5856366
LogD (pH = 7.4)
4.5856347
Log P
4.5856366
Molar Refractivity
77.6544
Polarizability
28.742922
Polar Surface Area
84.15
Rotatable Bonds
2
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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