Molecule

ID:40104

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-5(10)6-3-7(9-4-6)8(11)12-2/h3-4,9H,1-2H3
InChIKey
PHZUPQKYQRXDBE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]cc(c1)C(=O)C
Isomeric Smiles
c1(cc([nH]c1)C(=O)OC)C(=O)C
Calculated Properties
JChem
Acid pKa
9.530182
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5342165
LogD (pH = 7.4)
0.531169
Log P
0.53425556
Molar Refractivity
43.1224
Polarizability
16.253712
Polar Surface Area
59.16
Rotatable Bonds
3
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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