Molecule

ID:35699

General Information
Structure
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c15-12(10-5-2-1-3-6-10)14-8-4-7-11(9-14)13(16)17/h1-3,5-6,11H,4,7-9H2,(H,16,17)
InChIKey
BVUJBJCCSDLXPU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)C(=O)c1ccccc1
Isomeric Smiles
N1(C(=O)c2ccccc2)CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
4.186188
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.16846608
LogD (pH = 7.4)
-1.5425669
Log P
1.5002563
Molar Refractivity
63.1577
Polarizability
24.014458
Polar Surface Area
57.61
Rotatable Bonds
2
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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