Molecule

ID:28835

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO
Molecular Mass
179.25878
Exact Mass
179.13101417
Charge
0
InChI
InChI=1S/C11H17NO/c1-4-9(2)13-11-7-5-6-10(8-11)12-3/h5-9,12H,4H2,1-3H3
InChIKey
IZBXQFUTDVLWRK-UHFFFAOYSA-N
Canonic Smiles
CCC(Oc1cccc(c1)NC)C
Isomeric Smiles
c1c(OC(CC)C)cccc1NC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5615432
LogD (pH = 7.4)
2.5839646
Log P
2.584258
Molar Refractivity
56.4064
Polarizability
21.364555
Polar Surface Area
21.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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