Molecule

ID:58305

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c16-12(11-7-3-1-4-8-11)15-14(13(17)18)9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,16)(H,17,18)
InChIKey
ZLBPKXQOOLZRLP-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)NC1(CCCCC1)C(=O)O
Isomeric Smiles
N(C(=O)c1ccccc1)C1(C(=O)O)CCCCC1
Calculated Properties
JChem
Acid pKa
3.803916
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.854516
LogD (pH = 7.4)
-0.7076324
Log P
2.5529633
Molar Refractivity
67.1717
Polarizability
25.849312
Polar Surface Area
66.4
Rotatable Bonds
3
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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