Molecule

ID:65367

General Information
Structure
Molecular Formula
C₇H₉NO₄
Molecular Mass
171.15066
Exact Mass
171.05315777
Charge
0
InChI
InChI=1S/C7H9NO4/c1-4-6(7(9)10)5(3-11-2)12-8-4/h3H2,1-2H3,(H,9,10)
InChIKey
OFYWPMZISFZALQ-UHFFFAOYSA-N
Canonic Smiles
COCc1onc(c1C(=O)O)C
Isomeric Smiles
o1c(c(c(n1)C)C(=O)O)COC
Calculated Properties
JChem
Acid pKa
3.8862808
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6964532
LogD (pH = 7.4)
-3.2981308
Log P
-0.07747785
Molar Refractivity
40.7923
Polarizability
14.9697
Polar Surface Area
72.56
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
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Molecule Details
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References
Bioactivity
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