Molecule

ID:35180

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉NO₃
Molecular Mass
237.29486
Exact Mass
237.13649347
Charge
0
InChI
InChI=1S/C13H19NO3/c1-2-3-8-17-11-6-4-10(5-7-11)12(14)9-13(15)16/h4-7,12H,2-3,8-9,14H2,1H3,(H,15,16)
InChIKey
MBSPCPOKMWFVAG-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1ccc(cc1)C(CC(=O)O)N
Isomeric Smiles
C(C(=O)O)C(c1ccc(cc1)OCCCC)N
Calculated Properties
JChem
Acid pKa
3.5066543
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.22616369
LogD (pH = 7.4)
-0.22401404
Log P
-0.22320367
Molar Refractivity
65.3224
Polarizability
25.928196
Polar Surface Area
72.55
Rotatable Bonds
7
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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