Molecule

ID:18745

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₃
Molecular Mass
235.27898
Exact Mass
235.12084341
Charge
0
InChI
InChI=1S/C13H17NO3/c15-13(16)11-3-5-12(6-4-11)17-10-9-14-7-1-2-8-14/h3-6H,1-2,7-10H2,(H,15,16)
InChIKey
WXHIHVWVXVVGAX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)OCCN1CCCC1
Isomeric Smiles
C(=O)(c1ccc(cc1)OCCN1CCCC1)O
Calculated Properties
JChem
Acid pKa
4.149917
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.84382164
LogD (pH = 7.4)
-0.8371806
Log P
-0.8320966
Molar Refractivity
65.3375
Polarizability
25.179049
Polar Surface Area
49.77
Rotatable Bonds
5
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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