Molecule

ID:13307

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-10-2-4-11(5-3-10)13(16)15-8-6-12(7-9-15)14(17)18/h2-5,12H,6-9H2,1H3,(H,17,18)
InChIKey
LTSJOPHCIJQZGZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)C)N1CCC(CC1)C(=O)O
Isomeric Smiles
C1C(CCN(C1)C(=O)c1ccc(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.164371
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5052785
LogD (pH = 7.4)
-1.1996306
Log P
1.8577703
Molar Refractivity
68.3529
Polarizability
25.774023
Polar Surface Area
57.61
Rotatable Bonds
2
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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