Molecule

ID:52694

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-9-6-2-3-7-4-5(6)8/h2-4,8H,1H3
InChIKey
JHKBAGPVKNQUOC-UHFFFAOYSA-N
Canonic Smiles
COc1ccncc1O
Isomeric Smiles
c1cncc(c1OC)O
Calculated Properties
JChem
Acid pKa
9.24521
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5225749
LogD (pH = 7.4)
0.16855647
Log P
0.2943368
Molar Refractivity
32.3452
Polarizability
12.571082
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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