Molecule

ID:42854

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₄
Molecular Mass
210.1867
Exact Mass
210.06405681
Charge
0
InChI
InChI=1S/C9H10N2O4/c1-10-7-5-6(9(12)15-2)3-4-8(7)11(13)14/h3-5,10H,1-2H3
InChIKey
OOEWPNGKWZWOTQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)NC)[N+](=O)[O-]
Isomeric Smiles
c1cc(c(cc1C(=O)OC)NC)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.984847
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.039485
LogD (pH = 7.4)
2.039485
Log P
2.039485
Molar Refractivity
54.5976
Polarizability
19.6932
Polar Surface Area
81.47
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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