Molecule

ID:128372

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-9(13-4-5-14)6-10-2-3-11-12(7-10)16-8-15-11/h2-3,7,9,13-14H,4-6,8H2,1H3
InChIKey
SCUUYKMQDUDNBP-UHFFFAOYSA-N
Canonic Smiles
OCCNC(Cc1ccc2c(c1)OCO2)C
Isomeric Smiles
c1c2c(ccc1CC(C)NCCO)OCO2
Calculated Properties
JChem
Acid pKa
15.601731
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.0176952
LogD (pH = 7.4)
-1.0102589
Log P
1.1699623
Molar Refractivity
60.539
Polarizability
24.06982
Polar Surface Area
50.72
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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