Molecule

ID:17893

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₂
Molecular Mass
195.25818
Exact Mass
195.12592879
Charge
0
InChI
InChI=1S/C11H17NO2/c1-8-3-4-11(9(2)5-8)14-7-10(13)6-12/h3-5,10,13H,6-7,12H2,1-2H3
InChIKey
MUMARLPGCDVFQA-UHFFFAOYSA-N
Canonic Smiles
NCC(COc1ccc(cc1C)C)O
Isomeric Smiles
c1(c(cc(cc1)C)C)OCC(CN)O
Calculated Properties
JChem
Acid pKa
14.09593
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5523622
LogD (pH = 7.4)
-0.4777717
Log P
1.4150985
Molar Refractivity
56.5159
Polarizability
22.203232
Polar Surface Area
55.48
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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