Molecule

ID:53532

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey
WMUZDBZPDLHUMW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(CC(=O)O)cccc1)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-1.80
LogD (pH = 5.5)
-0.35
Log P
1.55
Rotatable Bonds
3
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.59
Polar Surface Area
80.44
Polarizability
15.99
Molar Refractivity
43.69
LOG S
-1.80
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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