Molecule

ID:70449

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO
Molecular Mass
121.13658
Exact Mass
121.05276385
Charge
0
InChI
InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3
InChIKey
WMQUKDQWMMOHSA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccncc1
Isomeric Smiles
C(=O)(C)c1ccncc1
Calculated Properties
JChem
Acid pKa
15.807909
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.3116577
LogD (pH = 7.4)
0.3132012
Log P
0.31322092
Molar Refractivity
34.3039
Polarizability
13.163007
Polar Surface Area
29.96
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
No Data Available
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Molecule Details
References
Bioactivity
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