Molecule

ID:39384

General Information
Structure
Molecular Formula
C₁₇H₂₅NO₅
Molecular Mass
323.3841
Exact Mass
323.17327291
Charge
0
InChI
InChI=1S/C17H25NO5/c1-12(22-11-13-8-6-5-7-9-13)14(10-15(19)20)18-16(21)23-17(2,3)4/h5-9,12,14H,10-11H2,1-4H3,(H,18,21)(H,19,20)/t12-,14-/m1/s1
InChIKey
FYZBABHQLFFCHH-TZMCWYRMSA-N
Canonic Smiles
OC(=O)C[C@H]([C@H](OCc1ccccc1)C)NC(=O)OC(C)(C)C
Isomeric Smiles
C[C@H]([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.4597516
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6587476
LogD (pH = 7.4)
-0.105763465
Log P
2.7354743
Molar Refractivity
85.3209
Polarizability
33.71864
Polar Surface Area
84.86
Rotatable Bonds
9
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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