Molecule

ID:41710

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClNO₆
Molecular Mass
287.6532
Exact Mass
287.01966473
Charge
0
InChI
InChI=1S/C11H10ClNO6/c1-18-10(14)9(11(15)19-2)7-4-3-6(12)5-8(7)13(16)17/h3-5,9H,1-2H3
InChIKey
XNQGJNNDVKLNQO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ccc(cc1[N+](=O)[O-])Cl)C(=O)OC
Isomeric Smiles
c1c(cc(c(c1)C(C(=O)OC)C(=O)OC)[N+](=O)[O-])Cl
Calculated Properties
JChem
Acid pKa
9.358012
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1814299
LogD (pH = 7.4)
2.1767354
Log P
2.18149
Molar Refractivity
65.325
Polarizability
25.056667
Polar Surface Area
98.42
Rotatable Bonds
6
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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