Molecule

ID:88537

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₄
Molecular Mass
210.1867
Exact Mass
210.06405681
Charge
0
InChI
InChI=1S/C9H10N2O4/c1-6(12)10-7-3-4-9(15-2)8(5-7)11(13)14/h3-5H,1-2H3,(H,10,12)
InChIKey
MYIUWCZXTNZSMN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1[N+](=O)[O-])NC(=O)C
Isomeric Smiles
O(c1c(cc(cc1)NC(=O)C)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
14.165448
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9932691
LogD (pH = 7.4)
0.993269
Log P
0.9932691
Molar Refractivity
54.7089
Polarizability
19.6895
Polar Surface Area
84.15
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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