Molecule

ID:9416

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO
Molecular Mass
161.20044
Exact Mass
161.08406398
Charge
0
InChI
InChI=1S/C10H11NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3H2,1H3
InChIKey
ORAXBZFDDWPRRD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CCC#N
Isomeric Smiles
C(#N)CCc1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9558403
LogD (pH = 7.4)
1.9558403
Log P
1.9558403
Molar Refractivity
47.4091
Polarizability
18.210552
Polar Surface Area
33.02
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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