Molecule

ID:53826

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₄
Molecular Mass
210.1867
Exact Mass
210.06405681
Charge
0
InChI
InChI=1S/C9H10N2O4/c10-7(5-9(12)13)6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)
InChIKey
XXBOYULKNZTOMN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccccc1[N+](=O)[O-])N
Isomeric Smiles
c1ccc(c(c1)[N+](=O)[O-])C(N)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.893922
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.4497162
LogD (pH = 7.4)
-1.4560657
Log P
-1.4493077
Molar Refractivity
51.3061
Polarizability
19.837116
Polar Surface Area
106.46
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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