Molecule
ID:121986
General Information
Molecular Formula
C₇H₇NO₄
Molecular Mass
169.13478
Exact Mass
169.03750771
Charge
0
InChI
InChI=1S/C7H7NO4/c1-3-2-4(9)8-6(10)5(3)7(11)12/h2H,1H3,(H,11,12)(H2,8,9,10)
InChIKey
ZZNZFBULEPJXCW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)cc([nH]c1=O)O
Isomeric Smiles
c1(c(=O)[nH]c(cc1C)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7708206
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.7470872
LogD (pH = 7.4)
-3.3043358
Log P
-0.01655217
Molar Refractivity
49.6801
Polarizability
14.911116
Polar Surface Area
86.63
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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