Molecule

ID:88802

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO
Molecular Mass
137.17904
Exact Mass
137.08406398
Charge
0
InChI
InChI=1S/C8H11NO/c1-8(2,10)7-4-3-5-9-6-7/h3-6,10H,1-2H3
InChIKey
QYTIJLGACUHBPY-UHFFFAOYSA-N
Canonic Smiles
CC(c1cccnc1)(O)C
Isomeric Smiles
n1cc(ccc1)C(O)(C)C
Calculated Properties
JChem
Acid pKa
14.366682
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.63042617
LogD (pH = 7.4)
0.684627
Log P
0.68537533
Molar Refractivity
39.774
Polarizability
15.565246
Polar Surface Area
33.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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