Molecule

ID:45708

General Information
Structure
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c15-12(9-10-5-2-1-3-6-10)14-8-4-7-11(14)13(16)17/h1-3,5-6,11H,4,7-9H2,(H,16,17)
InChIKey
UBQCWSGRNIOFFC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1C(=O)Cc1ccccc1
Isomeric Smiles
N1(C(=O)Cc2ccccc2)C(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
4.0052347
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.15731624
LogD (pH = 7.4)
-1.8089193
Log P
1.3471407
Molar Refractivity
62.3521
Polarizability
24.22476
Polar Surface Area
57.61
Rotatable Bonds
3
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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