Molecule

ID:37494

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO
Molecular Mass
133.14728
Exact Mass
133.05276385
Charge
0
InChI
InChI=1S/C8H7NO/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,2H3
InChIKey
MIEQKTRWKZYUPY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)[N+]#[C-]
Isomeric Smiles
c1cc(ccc1[N+]#[C-])OC
Calculated Properties
JChem
Acid pKa
16.632895
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-0.4581218
LogD (pH = 7.4)
-0.4581218
Log P
-0.4581218
Molar Refractivity
46.4026
Polarizability
15.025262
Polar Surface Area
13.59
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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