Molecule

ID:35368

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-15-11-4-2-10(3-5-11)12(14)6-8-13-9-7-12/h2-5,13-14H,6-9H2,1H3
InChIKey
RGFHJSYBDBNFMX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1(O)CCNCC1
Isomeric Smiles
C1(c2ccc(cc2)OC)(CCNCC1)O
Calculated Properties
JChem
Acid pKa
14.007398
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.542608
LogD (pH = 7.4)
-1.3779188
Log P
0.6157517
Molar Refractivity
59.3831
Polarizability
23.463242
Polar Surface Area
41.49
Rotatable Bonds
2
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
No Data Available
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Molecule Details
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References
Bioactivity
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