Molecule

ID:18502

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO
Molecular Mass
121.13658
Exact Mass
121.05276385
Charge
0
InChI
InChI=1S/C7H7NO/c1-6-4-8-3-2-7(6)5-9/h2-5H,1H3
InChIKey
JFFOBFAGCSLMSV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccncc1C
Isomeric Smiles
n1cc(c(C=O)cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.9753471
LogD (pH = 7.4)
0.981419
Log P
0.9814971
Molar Refractivity
35.5263
Polarizability
13.0881195
Polar Surface Area
29.96
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
No Data Available
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Molecule Details
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References
Bioactivity
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