Molecule

ID:72437

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃ClN₂O₃
Molecular Mass
304.72832
Exact Mass
304.06146997
Charge
0
InChI
InChI=1S/C15H13ClN2O3/c1-10-7-8-12(18(20)21)9-13(10)17-15(19)14(16)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,17,19)
InChIKey
RERROMZVNQOYON-UHFFFAOYSA-N
Canonic Smiles
ClC(C(=O)Nc1cc(ccc1C)[N+](=O)[O-])c1ccccc1
Isomeric Smiles
[N+](=O)(c1cc(NC(=O)C(c2ccccc2)Cl)c(cc1)C)[O-]
Calculated Properties
JChem
Acid pKa
12.675578
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.138135
LogD (pH = 7.4)
4.1381326
Log P
4.138135
Molar Refractivity
82.398
Polarizability
30.28086
Polar Surface Area
74.92
Rotatable Bonds
4
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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