Molecule

ID:70176

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₂
Molecular Mass
219.27958
Exact Mass
219.12592879
Charge
0
InChI
InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)
InChIKey
INGSNVSERUZOAK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccccc1)C1CCCCN1
Isomeric Smiles
C(=O)(C(C1NCCCC1)c1ccccc1)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.36
LogD (pH = 5.5)
-0.37
Log P
-0.36
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.73
Polar Surface Area
49.33
Polarizability
24.00
Molar Refractivity
61.96
LOG S
-1.56
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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