Molecule

ID:30246

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c9-6-1-3-8(4-2-6)5-7(10)11/h1-4H,5H2,(H,10,11)
InChIKey
PWCMMIXFOFNOAZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ccc(=O)cc1
Isomeric Smiles
n1(ccc(=O)cc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9887488
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3861092
LogD (pH = 7.4)
-3.0310624
Log P
0.1347829
Molar Refractivity
38.9957
Polarizability
14.216352
Polar Surface Area
57.61
Rotatable Bonds
2
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
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References
Bioactivity
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