Molecule

ID:45277

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₄
Molecular Mass
193.15618
Exact Mass
193.03750771
Charge
0
InChI
InChI=1S/C9H7NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)/b6-5+
InChIKey
BBQDLDVSEDAYAA-AATRIKPKSA-N
Canonic Smiles
OC(=O)/C=C/c1ccccc1[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(/C=C/C(=O)O)cccc1)[O-]
Calculated Properties
JChem
Acid pKa
3.3495176
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.059694394
LogD (pH = 7.4)
-1.3390616
Log P
2.0760705
Molar Refractivity
49.3804
Polarizability
18.131218
Polar Surface Area
80.44
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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