Molecule

ID:42515

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄ClNO₄
Molecular Mass
319.73966
Exact Mass
319.06113561
Charge
0
InChI
InChI=1S/C16H14ClNO4/c1-10-3-4-12(7-15(10)18(20)21)9-22-16-6-5-13(11(2)19)8-14(16)17/h3-8H,9H2,1-2H3
InChIKey
FXHANCIYSSYLGH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(c(c1)Cl)OCc1ccc(c(c1)[N+](=O)[O-])C
Isomeric Smiles
c1(ccc(c(c1)Cl)OCc1ccc(c(c1)[N+](=O)[O-])C)C(=O)C
Calculated Properties
JChem
Acid pKa
16.142527
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.1551456
LogD (pH = 7.4)
4.1551456
Log P
4.1551456
Molar Refractivity
84.7073
Polarizability
31.723866
Polar Surface Area
72.12
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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