Molecule

ID:39352

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀N₂O₆
Molecular Mass
324.3291
Exact Mass
324.13213637
Charge
0
InChI
InChI=1S/C15H20N2O6/c1-15(2,3)23-14(20)16-11(9-13(18)19)8-10-4-6-12(7-5-10)17(21)22/h4-7,11H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKey
HTDDLFNQWIQXQX-NSHDSACASA-N
Canonic Smiles
OC(=O)C[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
Isomeric Smiles
c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.7500858
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.84410495
LogD (pH = 7.4)
-0.6900758
Log P
2.59452
Molar Refractivity
81.9383
Polarizability
31.29997
Polar Surface Area
121.45
Rotatable Bonds
8
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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