Molecule

ID:62562

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O₄
Molecular Mass
244.63176
Exact Mass
244.02508446
Charge
0
InChI
InChI=1S/C9H9ClN2O4/c1-16-8-3-2-6(12(14)15)4-7(8)11-9(13)5-10/h2-4H,5H2,1H3,(H,11,13)
InChIKey
FCDAGNIVHLUJRM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(NC(=O)CCl)c(cc1)OC
Isomeric Smiles
[N+](=O)(c1cc(NC(=O)CCl)c(cc1)OC)[O-]
Calculated Properties
JChem
Acid pKa
11.665995
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5306126
LogD (pH = 7.4)
1.5305905
Log P
1.530613
Molar Refractivity
59.4621
Polarizability
21.603329
Polar Surface Area
84.15
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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