Molecule

ID:65479

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-12-8(11)7-4-2-3-6(5-10)9-7/h2-4,10H,5H2,1H3
InChIKey
DVIUNMLAPDJWHL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(n1)CO
Isomeric Smiles
c1(cccc(n1)CO)C(=O)OC
Calculated Properties
JChem
Acid pKa
14.10639
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2589396
LogD (pH = 7.4)
0.25902167
Log P
0.2590228
Molar Refractivity
41.8481
Polarizability
16.358822
Polar Surface Area
59.42
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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