Molecule

ID:86188

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO
Molecular Mass
137.17904
Exact Mass
137.08406398
Charge
0
InChI
InChI=1S/C8H11NO/c1-3-7-5-4-6(2)9-8(7)10/h4-5H,3H2,1-2H3,(H,9,10)
InChIKey
NHYGCOYUWGZZQX-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc([nH]c1=O)C
Isomeric Smiles
[nH]1c(=O)c(ccc1C)CC
Calculated Properties
JChem
Acid pKa
11.797646
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.0590535
LogD (pH = 7.4)
1.0590384
Log P
1.0590538
Molar Refractivity
42.8225
Polarizability
15.460311
Polar Surface Area
29.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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