Molecule

ID:42418

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₄
Molecular Mass
210.1867
Exact Mass
210.06405681
Charge
0
InChI
InChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)
InChIKey
SJBFILRQMRECCK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1cccc(c1)[N+](=O)[O-])N
Isomeric Smiles
c1(cccc(c1)C(CC(=O)O)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.7369738
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.4494578
LogD (pH = 7.4)
-1.452079
Log P
-1.4491223
Molar Refractivity
52.3103
Polarizability
19.836767
Polar Surface Area
109.14
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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