Molecule
ID:57600
General Information
Molecular Formula
C₆H₇NO₄
Molecular Mass
157.12408
Exact Mass
157.03750771
Charge
0
InChI
InChI=1S/C6H7NO4/c1-3-4(2-8)5(6(9)10)7-11-3/h8H,2H2,1H3,(H,9,10)
InChIKey
GQAVZNPQIZLWLC-UHFFFAOYSA-N
Canonic Smiles
OCc1c(C)onc1C(=O)O
Isomeric Smiles
o1c(c(c(n1)C(=O)O)CO)C
Calculated Properties
JChem
Acid pKa
3.8702445
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8209522
LogD (pH = 7.4)
-3.4152741
Log P
-0.186564
Molar Refractivity
36.3498
Polarizability
13.1112175
Polar Surface Area
83.56
Rotatable Bonds
2
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
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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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