Molecule

ID:52970

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁NO₃
Molecular Mass
251.32144
Exact Mass
251.15214354
Charge
0
InChI
InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-12(9-10-16)11-7-5-4-6-8-11/h4-8,12,16H,9-10H2,1-3H3,(H,15,17)/t12-/m1/s1
InChIKey
SMEMODSNLZWKBF-GFCCVEGCSA-N
Canonic Smiles
OCC[C@H](c1ccccc1)NC(=O)OC(C)(C)C
Isomeric Smiles
C(C[C@H](c1ccccc1)NC(=O)OC(C)(C)C)O
Calculated Properties
JChem
Acid pKa
14.390169
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0207365
LogD (pH = 7.4)
2.0207365
Log P
2.0207365
Molar Refractivity
70.2323
Polarizability
27.577805
Polar Surface Area
58.56
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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