Molecule

ID:90010

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClN₂O₃
Molecular Mass
276.67516
Exact Mass
276.03016984
Charge
0
InChI
InChI=1S/C13H9ClN2O3/c14-11-4-2-1-3-9(11)13(17)10-7-8(16(18)19)5-6-12(10)15/h1-7H,15H2
InChIKey
GRDGBWVSVMLKBV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1C(=O)c1ccccc1Cl)[N+](=O)[O-]
Isomeric Smiles
O=C(c1c(ccc(c1)[N+](=O)[O-])N)c1ccccc1Cl
Calculated Properties
JChem
Acid pKa
16.838537
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7977016
LogD (pH = 7.4)
3.7977018
Log P
3.7977018
Molar Refractivity
73.4634
Polarizability
26.901611
Polar Surface Area
88.91
Rotatable Bonds
3
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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