Molecule

ID:40153

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-4H,1H3,(H,10,11)
InChIKey
NTCKZTBRFXTYBD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(nc1)C(=O)O
Isomeric Smiles
c1(C(=O)OC)cnc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
0.5498552
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.193751
LogD (pH = 7.4)
-2.5727923
Log P
0.80248356
Molar Refractivity
42.8106
Polarizability
16.316387
Polar Surface Area
76.49
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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