Molecule

ID:52695

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-9-6-3-2-5(8)4-7-6/h2-4,8H,1H3
InChIKey
LKBKDKVMHWPZDB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cn1)O
Isomeric Smiles
c1(cnc(cc1)OC)O
Calculated Properties
JChem
Acid pKa
9.196403
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.88786113
LogD (pH = 7.4)
0.8820156
Log P
0.8887943
Molar Refractivity
32.6587
Polarizability
12.575022
Polar Surface Area
42.35
Rotatable Bonds
1
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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