Molecule

ID:83122

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-4-2-5(7(10)11)3-6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKey
NQXYVTIQDNOHFM-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(O)cc(c1)C(=O)O
Isomeric Smiles
n1c(cc(cc1C)C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.5755858
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0858508
LogD (pH = 7.4)
-2.51684
Log P
0.8354187
Molar Refractivity
38.0432
Polarizability
14.213609
Polar Surface Area
70.42
Rotatable Bonds
1
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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