Molecule

ID:68822

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-9-5-2-3-7-6(8)4-5/h2-4H,1H3,(H,7,8)
InChIKey
BZIUQZRSHNDQTH-UHFFFAOYSA-N
Canonic Smiles
COc1cc[nH]c(=O)c1
Isomeric Smiles
c1(=O)cc(cc[nH]1)OC
Calculated Properties
JChem
Acid pKa
11.213654
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.26932502
LogD (pH = 7.4)
-0.26938337
Log P
-0.26932427
Molar Refractivity
34.6888
Polarizability
12.494071
Polar Surface Area
38.33
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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