Molecule

ID:69695

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₃
Molecular Mass
211.25758
Exact Mass
211.12084341
Charge
0
InChI
InChI=1S/C11H17NO3/c1-9-10(8-13)12-5-4-11(9)15-7-3-6-14-2/h4-5,13H,3,6-8H2,1-2H3
InChIKey
OLBSXXZEMRBFIG-UHFFFAOYSA-N
Canonic Smiles
Cc1c(OCCCOC)ccnc1CO
Isomeric Smiles
C(O)c1c(c(ccn1)OCCCOC)C
Calculated Properties
JChem
Acid pKa
14.13899
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.53928053
LogD (pH = 7.4)
0.37599537
Log P
0.43842986
Molar Refractivity
57.6081
Polarizability
22.39671
Polar Surface Area
51.58
Rotatable Bonds
6
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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