Molecule

ID:74247

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO
Molecular Mass
177.2429
Exact Mass
177.11536411
Charge
0
InChI
InChI=1S/C11H15NO/c1-3-4-10-5-7-11(8-6-10)9(2)12-13/h5-8,13H,3-4H2,1-2H3
InChIKey
MXHLSFASFWJLBF-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)/C(=N/O)/C
Isomeric Smiles
N(=C(\c1ccc(cc1)CCC)/C)/O
Calculated Properties
JChem
Acid pKa
9.468157
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.940992
LogD (pH = 7.4)
2.939227
Log P
2.942932
Molar Refractivity
54.5257
Polarizability
20.873482
Polar Surface Area
32.59
Rotatable Bonds
3
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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