Molecule

ID:56272

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-8-4-2-3-5(8)6(9)7(10)11/h2-4H,1H3,(H,10,11)
InChIKey
QFNZDWKDZWPYCB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)c1cccn1C
Isomeric Smiles
n1(c(ccc1)C(=O)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.8492253
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8838428
LogD (pH = 7.4)
-2.7759407
Log P
0.7140488
Molar Refractivity
37.7887
Polarizability
14.133337
Polar Surface Area
59.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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