Molecule

ID:120687

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-8-2-3-9(6-11(8)13(15)16)12-5-4-10(7-14)17-12/h2-6,14H,7H2,1H3
InChIKey
ZZZNTWBOCMQFGP-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(o1)c1ccc(c(c1)[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1cc(c2oc(cc2)CO)ccc1C)[O-]
Calculated Properties
JChem
Acid pKa
13.77143
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2867746
LogD (pH = 7.4)
2.2867746
Log P
2.2867749
Molar Refractivity
62.6444
Polarizability
24.228899
Polar Surface Area
79.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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