Molecule

ID:63402

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c8-4-5-1-2-7-6(9)3-5/h1-3,8H,4H2,(H,7,9)
InChIKey
NVWMXLBVGGYAQW-UHFFFAOYSA-N
Canonic Smiles
OCc1cc[nH]c(=O)c1
Isomeric Smiles
OCc1cc[nH]c(=O)c1
Calculated Properties
JChem
Acid pKa
11.067168
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.020549
LogD (pH = 7.4)
-1.0206307
Log P
-1.020548
Molar Refractivity
34.102
Polarizability
12.424553
Polar Surface Area
49.33
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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