Molecule

ID:13304

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c1-10-4-2-3-5-12(10)13(16)15-8-6-11(7-9-15)14(17)18/h2-5,11H,6-9H2,1H3,(H,17,18)
InChIKey
ZDLGPPDQCGOJTL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)C(=O)c1ccccc1C
Isomeric Smiles
C1C(CCN(C1)C(=O)c1c(cccc1)C)C(=O)O
Calculated Properties
Provided by Enamine
CLogP
0.78
H Donor
1
Polar Surface Area
57.61
Rotatable Bonds
2
JChem
Log P
1.86
LogD (pH = 7.4)
-1.14
LogD (pH = 5.5)
0.59
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Polar Surface Area
57.61
Molar Refractivity
68
Polarizability
26.50
Acid pKa
4.25
Lipinski's Rule of Five
true
LOG S
-2.75
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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