Molecule

ID:13778

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-11-6-4-5(7(9)10)2-3-8-6/h2-4H,1H3,(H,9,10)
InChIKey
DPNDWFVORIGXQO-UHFFFAOYSA-N
Canonic Smiles
COc1nccc(c1)C(=O)O
Isomeric Smiles
c1cnc(cc1C(=O)O)OC
Calculated Properties
JChem
Acid pKa
3.5715694
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0741595
LogD (pH = 7.4)
-2.5032635
Log P
0.84994256
Molar Refractivity
37.934
Polarizability
14.351522
Polar Surface Area
59.42
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
References
Bioactivity
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