Molecule

ID:58024

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C13H17NO4/c1-17-12(15)9-10-4-6-14(7-5-10)13(16)11-3-2-8-18-11/h2-3,8,10H,4-7,9H2,1H3
InChIKey
TWBMZGYYTRXQJL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC1CCN(CC1)C(=O)c1ccco1
Isomeric Smiles
C(=O)(N1CCC(CC(=O)OC)CC1)c1occc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.73909104
LogD (pH = 7.4)
0.7390911
Log P
0.7390911
Molar Refractivity
65.0468
Polarizability
24.873625
Polar Surface Area
59.75
Rotatable Bonds
4
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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