Molecule

ID:60445

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c10-6-4-2-1-3-5(6)9-7(11)8(12)13/h1-4,10H,(H,9,11)(H,12,13)
InChIKey
OKUXQJXAGGTFTM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)Nc1ccccc1O
Isomeric Smiles
C(=O)(Nc1c(O)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.380297
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.114737
LogD (pH = 7.4)
-2.6661894
Log P
0.866985
Molar Refractivity
44.6968
Polarizability
16.444042
Polar Surface Area
86.63
Rotatable Bonds
2
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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