Molecule

ID:134793

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆N₂O₅
Molecular Mass
233.2271489
Exact Mass
233.10295652
Charge
0
InChI
InChI=1S/C9H16N2O5/c1-9(2,3)16-8(15)11-5(7(13)14)4-6(10)12/h5H,4H2,1-3H3,(H2,10,12)(H,11,15)(H,13,14)/t5-/m0/s1/i11+1
InChIKey
FYYSQDHBALBGHX-NPNNMFHTSA-N
Canonic Smiles
O=C(OC(C)(C)C)[15NH][C@H](C(=O)O)CC(=O)N
Isomeric Smiles
CC(C)(C)OC(=O)[15NH][C@@H](CC(=O)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7800312
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.2568529
LogD (pH = 7.4)
-3.806808
Log P
-0.53536844
Molar Refractivity
53.2279
Polarizability
21.140646
Polar Surface Area
118.72
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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