Molecule

ID:16645

General Information
Structure
Molecular Formula
C₈H₁₁NO
Molecular Mass
137.17904
Exact Mass
137.08406398
Charge
0
InChI
InChI=1S/C8H11NO/c1-6-4-8(5-10)7(2)9(6)3/h4-5H,1-3H3
InChIKey
QCRYBEPPXKKXEW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(n(c1C)C)C
Isomeric Smiles
c1(c(n(c(c1)C)C)C)C=O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.388431
LogD (pH = 7.4)
1.388431
Log P
1.388431
Molar Refractivity
42.5969
Polarizability
15.219625
Polar Surface Area
22.0
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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