Molecule
ID:90251
General Information
Molecular Formula
C₁₂H₄ClNO₅
Molecular Mass
277.61686
Exact Mass
276.97779991
Charge
0
InChI
InChI=1S/C12H4ClNO5/c13-10-5-2-1-3-6-9(5)7(4-8(10)14(17)18)12(16)19-11(6)15/h1-4H
InChIKey
IJVILRCYHDHVKF-UHFFFAOYSA-N
Canonic Smiles
O=C1OC(=O)c2c3c1cc([N+](=O)[O-])c(c3ccc2)Cl
Isomeric Smiles
O1C(=O)c2cc(c(c3cccc(c23)C1=O)Cl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.9560893
LogD (pH = 7.4)
2.9560893
Log P
2.9560893
Molar Refractivity
65.9447
Polarizability
25.459282
Polar Surface Area
89.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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