Molecule

ID:41590

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-11-7(10)5-3-2-4-8-6(5)9/h2-4H,1H3,(H,8,9)
InChIKey
SILBTMNCGYLTOK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]ccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.755738
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.016669756
LogD (pH = 7.4)
-0.016837193
Log P
-0.016667621
Molar Refractivity
38.8887
Polarizability
14.453401
Polar Surface Area
55.4
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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