Molecule

ID:72346

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₂O₃
Molecular Mass
242.65894
Exact Mass
242.0458199
Charge
0
InChI
InChI=1S/C10H11ClN2O3/c1-6-5-8(13(15)16)3-4-9(6)12-10(14)7(2)11/h3-5,7H,1-2H3,(H,12,14)
InChIKey
FERPFSWSQHPEQO-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)C)Nc1ccc(cc1C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(NC(=O)C(Cl)C)cc1)C)[O-]
Calculated Properties
JChem
Acid pKa
12.741247
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.77047
LogD (pH = 7.4)
2.770468
Log P
2.77047
Molar Refractivity
62.534
Polarizability
22.606693
Polar Surface Area
74.92
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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