Molecule

ID:56679

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₄
Molecular Mass
243.6437
Exact Mass
243.02983549
Charge
0
InChI
InChI=1S/C10H10ClNO4/c1-6-3-4-9(8(5-6)12(14)15)16-7(2)10(11)13/h3-5,7H,1-2H3
InChIKey
LXOJOTMFPMSXRJ-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)C(Oc1ccc(cc1[N+](=O)[O-])C)C
Isomeric Smiles
[N+](=O)(c1c(OC(C(=O)Cl)C)ccc(c1)C)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.8490574
LogD (pH = 7.4)
2.8490574
Log P
2.8490574
Molar Refractivity
59.3241
Polarizability
22.22834
Polar Surface Area
72.12
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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