Molecule

ID:92481

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO
Molecular Mass
177.2429
Exact Mass
177.11536411
Charge
0
InChI
InChI=1S/C11H15NO/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5H,6-7,12H2,1-2H3
InChIKey
BQEPNISHAAOSFF-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc2c1OC(C2)(C)C
Isomeric Smiles
O1c2c(cccc2CN)CC1(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2224007
LogD (pH = 7.4)
0.10135306
Log P
1.6783832
Molar Refractivity
53.3612
Polarizability
20.938938
Polar Surface Area
35.25
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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