Molecule

ID:61811

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO
Molecular Mass
135.16316
Exact Mass
135.06841391
Charge
0
InChI
InChI=1S/C8H9NO/c1-2-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
InChIKey
VDNKJMUNLKAGAM-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1cccnc1
Isomeric Smiles
c1c(cccn1)C(=O)CC
Calculated Properties
JChem
Acid pKa
16.140676
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0058868
LogD (pH = 7.4)
1.0136566
Log P
1.0137568
Molar Refractivity
38.9308
Polarizability
15.004733
Polar Surface Area
29.96
Rotatable Bonds
2
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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