Molecule

ID:34455

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂O₃
Molecular Mass
264.66446
Exact Mass
264.03016984
Charge
0
InChI
InChI=1S/C12H9ClN2O3/c13-8-1-3-11(4-2-8)18-12-6-9(14)5-10(7-12)15(16)17/h1-7H,14H2
InChIKey
DIMXIWGYRCTQPG-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Oc2ccc(cc2)Cl)cc(c1)[N+](=O)[O-]
Isomeric Smiles
c1(cc(cc(c1)N)Oc1ccc(cc1)Cl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1885948
LogD (pH = 7.4)
3.1886353
Log P
3.1886358
Molar Refractivity
69.1287
Polarizability
25.566154
Polar Surface Area
81.07
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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