Molecule

ID:29252

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO
Molecular Mass
179.25878
Exact Mass
179.13101417
Charge
0
InChI
InChI=1S/C11H17NO/c1-9-5-4-6-10(2)11(9)13-8-7-12-3/h4-6,12H,7-8H2,1-3H3
InChIKey
KFWKGYLRGRMIES-UHFFFAOYSA-N
Canonic Smiles
CNCCOc1c(C)cccc1C
Isomeric Smiles
c1(c(cccc1C)C)OCCNC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7000903
LogD (pH = 7.4)
0.36650267
Log P
2.478014
Molar Refractivity
55.328
Polarizability
21.605944
Polar Surface Area
21.26
Rotatable Bonds
4
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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