Molecule

ID:1264

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₂
Molecular Mass
195.25818
Exact Mass
195.12592879
Charge
0
InChI
InChI=1S/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3
InChIKey
LATVFYDIBMDBSY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)CC(N)C)OC
Isomeric Smiles
O(c1c(CC(N)C)cc(OC)cc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5264212
LogD (pH = 7.4)
-0.90963775
Log P
1.4889079
Molar Refractivity
56.6316
Polarizability
22.335976
Polar Surface Area
44.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.52
LOG S
-2.19
Solubility (Water)
1.25e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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