Molecule

ID:78293

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₄
Molecular Mass
195.17206
Exact Mass
195.05315777
Charge
0
InChI
InChI=1S/C9H9NO4/c1-6-3-2-4-7(5-8(11)12)9(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
InChIKey
MFWFLUXZQHVVHO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cccc(c1[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1c(cccc1C)CC(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.298555
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.11982661
LogD (pH = 7.4)
-1.3620068
Log P
2.0643997
Molar Refractivity
49.7315
Polarizability
18.239937
Polar Surface Area
83.12
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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