Molecule

ID:79915

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-2-8(11)7-4-3-6(10(13)14)5-9(7)12/h3-5,12H,2H2,1H3
InChIKey
CEAXNFJPAALGRT-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc(cc1O)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(cc1)C(=O)CC)O)[O-]
Calculated Properties
JChem
Acid pKa
8.926912
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.517687
LogD (pH = 7.4)
2.5052412
Log P
2.517848
Molar Refractivity
50.3933
Polarizability
18.450907
Polar Surface Area
83.12
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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