Molecule

ID:18894

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKey
XRIHTJYXIHOBDQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(=O)[nH]1)C(=O)O
Isomeric Smiles
c1(c(=O)[nH]c(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9723508
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.7298675
LogD (pH = 7.4)
-3.3685665
Log P
-0.1938223
Molar Refractivity
39.9387
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
No Data Available
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Molecule Details
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References
Bioactivity
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