Molecule

ID:52244

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO
Molecular Mass
123.15246
Exact Mass
123.06841391
Charge
0
InChI
InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3
InChIKey
NZFLWVDXYUGFAV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cccn1C
Isomeric Smiles
n1(c(ccc1)C(=O)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.75
LogD (pH = 5.5)
0.75
Log P
0.75
Rotatable Bonds
1
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
16.49
Polar Surface Area
22.00
Polarizability
13.31
Molar Refractivity
35.99
LOG S
-0.35
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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