Molecule

ID:30783

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c1-17-11-6-4-10(5-7-11)9-14-8-2-3-12(14)13(15)16/h4-7,12H,2-3,8-9H2,1H3,(H,15,16)
InChIKey
WWZHGZMJBQBOAR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CN1CCCC1C(=O)O
Isomeric Smiles
N1(C(C(=O)O)CCC1)Cc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
1.2740854
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.87773204
LogD (pH = 7.4)
-0.8799074
Log P
-0.8777592
Molar Refractivity
64.4348
Polarizability
25.204403
Polar Surface Area
49.77
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
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Molecule Details
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References
Bioactivity
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