Molecule

ID:19807

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-9-4-5-12(11(13)7-9)15-8-10-3-2-6-14-10/h4-5,7,10H,2-3,6,8,13H2,1H3
InChIKey
OAHGPUWZFLWSIK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)N)OCC1CCCO1
Isomeric Smiles
c1(c(OCC2OCCC2)ccc(c1)C)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8721356
LogD (pH = 7.4)
1.9180409
Log P
1.918659
Molar Refractivity
60.5175
Polarizability
23.079176
Polar Surface Area
44.48
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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