Molecule

ID:72273

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(9)3-6(8-4)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKey
RCHIJLLIDLGLOW-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(C)[nH]c(c1)C(=O)O
Isomeric Smiles
c1c([nH]c(cc1=O)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.279079
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.0992095
LogD (pH = 7.4)
-3.3267584
Log P
0.10345086
Molar Refractivity
40.7408
Polarizability
14.216352
Polar Surface Area
66.4
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
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Molecule Details
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References
Bioactivity
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