Molecule

ID:48263

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₄
Molecular Mass
210.1867
Exact Mass
210.06405681
Charge
0
InChI
InChI=1S/C9H10N2O4/c1-10(2)7-4-3-6(9(12)13)5-8(7)11(14)15/h3-5H,1-2H3,(H,12,13)
InChIKey
ZXBMWJZLUDXEPS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N(C)C)C(=O)O
Isomeric Smiles
c1([N+](=O)[O-])c(ccc(c1)C(=O)O)N(C)C
Calculated Properties
JChem
Acid pKa
4.35099
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.5018489
LogD (pH = 7.4)
-1.2464573
Log P
1.6788567
Molar Refractivity
55.0675
Polarizability
19.455465
Polar Surface Area
86.36
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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