Molecule

ID:68017

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChIKey
SXOPCLUOUFQBJV-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1N)C(=O)O
Isomeric Smiles
C(=O)(c1c(c(ccc1)OC)N)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.56
LogD (pH = 5.5)
0.17
Log P
1.29
Rotatable Bonds
2
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
1.90
Polar Surface Area
72.55
Polarizability
16.18
Molar Refractivity
44.48
LOG S
-1.36
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
References
Bioactivity
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