Molecule

ID:41735

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO
Molecular Mass
177.2429
Exact Mass
177.11536411
Charge
0
InChI
InChI=1S/C11H15NO/c1-11(2,3)10-6-4-9(5-7-10)8-12-13/h4-8,13H,1-3H3/b12-8+
InChIKey
WVWXUAUBKHCCSV-XYOKQWHBSA-N
Canonic Smiles
O/N=C/c1ccc(cc1)C(C)(C)C
Isomeric Smiles
C(c1ccc(/C=N/O)cc1)(C)(C)C
Calculated Properties
JChem
Acid pKa
9.179619
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.237787
LogD (pH = 7.4)
3.2330813
Log P
3.2402842
Molar Refractivity
55.1296
Polarizability
20.872854
Polar Surface Area
32.59
Rotatable Bonds
2
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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