Molecule

ID:45709

General Information
Structure
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c16-13(10-11-6-2-1-3-7-11)15-9-5-4-8-12(15)14(17)18/h1-3,6-7,12H,4-5,8-10H2,(H,17,18)
InChIKey
ZQPYJXXYTOWXCT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1C(=O)Cc1ccccc1
Isomeric Smiles
N1(C(=O)Cc2ccccc2)C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
4.067666
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.34707388
LogD (pH = 7.4)
-1.3272732
Log P
1.7917093
Molar Refractivity
66.9531
Polarizability
26.060661
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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