Molecule

ID:79993

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO
Molecular Mass
137.17904
Exact Mass
137.08406398
Charge
0
InChI
InChI=1S/C8H11NO/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H2,9,10)
InChIKey
ZTUUVDYQBLRAAC-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CC2CC1C=C2
Isomeric Smiles
O=C(C1C2C=CC(C1)C2)N
Calculated Properties
JChem
Acid pKa
16.502188
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.38703576
LogD (pH = 7.4)
0.38703585
Log P
0.38703585
Molar Refractivity
39.4787
Polarizability
14.974202
Polar Surface Area
43.09
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
Molecule Details
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References
Bioactivity
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