Molecule

ID:52458

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO
Molecular Mass
133.14728
Exact Mass
133.05276385
Charge
0
InChI
InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
InChIKey
AYKYOOPFBCOXSL-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)O
Isomeric Smiles
c1(ccc(cc1)O)CC#N
Calculated Properties
JChem
LogD (pH = 7.4)
1.36
LogD (pH = 5.5)
1.37
Log P
1.37
Rotatable Bonds
1
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.49
Polar Surface Area
44.02
Polarizability
13.71
Molar Refractivity
38.33
LOG S
-1.18
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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