Molecule

ID:39524

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁NO₄
Molecular Mass
279.33154
Exact Mass
279.14705816
Charge
0
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16(4)12(13(17)18)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,17,18)/t12-/m0/s1
InChIKey
AJGJINVEYVTDNH-LBPRGKRZSA-N
Canonic Smiles
CN([C@H](C(=O)O)Cc1ccccc1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(ccccc1)C[C@H](N(C)C(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.108786
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3880283
LogD (pH = 7.4)
-0.3000068
Log P
2.7933886
Molar Refractivity
74.886
Polarizability
29.33347
Polar Surface Area
66.84
Rotatable Bonds
6
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
No Data Available
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Molecule Details
References
Bioactivity
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