Molecule

ID:39712

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChIKey
OLJXRTRRJSMURJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)ccc1C(=O)O
Isomeric Smiles
c1(c(cc(cc1)N)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.4459662
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.47310165
LogD (pH = 7.4)
-2.229943
Log P
0.6442315
Molar Refractivity
44.4778
Polarizability
16.356834
Polar Surface Area
72.55
Rotatable Bonds
2
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
References
Bioactivity
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