Molecule

ID:125119

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3
InChIKey
USWVWJSAJAEEHQ-UHFFFAOYSA-N
Canonic Smiles
CCC(Cc1ccc2c(c1)OCO2)NC
Isomeric Smiles
CCC(Cc1cc2c(cc1)OCO2)NC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.84691054
LogD (pH = 7.4)
-0.33816764
Log P
2.3825867
Molar Refractivity
58.7707
Polarizability
23.445614
Polar Surface Area
30.49
Rotatable Bonds
4
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
References
Bioactivity
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