Molecule

ID:78927

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClNO₃
Molecular Mass
301.72438
Exact Mass
301.05057093
Charge
0
InChI
InChI=1S/C16H12ClNO3/c1-11-10-13(6-8-14(11)17)16(19)9-7-12-4-2-3-5-15(12)18(20)21/h2-10H,1H3
InChIKey
GTFZOHPAXLBUJK-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(c(c1)C)Cl)/C=C/c1ccccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccccc1/C=C/C(=O)c1ccc(c(c1)C)Cl)[O-]
Calculated Properties
JChem
Acid pKa
15.530203
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.9477754
LogD (pH = 7.4)
4.9477754
Log P
4.9477754
Molar Refractivity
84.0477
Polarizability
30.831135
Polar Surface Area
62.89
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
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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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