Molecule

ID:111393

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO
Molecular Mass
133.14728
Exact Mass
133.05276385
Charge
0
InChI
InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
InChIKey
MGYGFNQQGAQEON-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc(cc1)C
Isomeric Smiles
Cc1ccc(cc1)N=C=O
Calculated Properties
JChem
LogD (pH = 7.4)
2.40
LogD (pH = 5.5)
2.40
Log P
2.40
Rotatable Bonds
1
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-8.00
Polar Surface Area
29.43
Polarizability
13.86
Molar Refractivity
40.17
LOG S
-2.45
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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