Molecule

ID:17434

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₄
Molecular Mass
157.12408
Exact Mass
157.03750771
Charge
0
InChI
InChI=1S/C6H7NO4/c8-5-3-4(11-7-5)1-2-6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)
InChIKey
KUDOVWCIEXGFGN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1onc(c1)O
Isomeric Smiles
c1(cc(no1)O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.4084494
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7278008
LogD (pH = 7.4)
-4.258823
Log P
0.47509405
Molar Refractivity
35.7345
Polarizability
13.18078
Polar Surface Area
83.56
Rotatable Bonds
3
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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