Molecule

ID:131331

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂N₂O₅
Molecular Mass
274.31348
Exact Mass
274.15287181
Charge
0
InChI
InChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14-9(10(16)17)6-4-5-7-13-8-15/h8-9H,4-7H2,1-3H3,(H,13,15)(H,14,18)(H,16,17)/t9-/m0/s1
InChIKey
QYCPNUMTVZBTMM-VIFPVBQESA-N
Canonic Smiles
O=CNCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
CC(C)(C)OC(=O)N[C@@H](CCCCNC=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.99423
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.9634042
LogD (pH = 7.4)
-2.6107457
Log P
0.5516333
Molar Refractivity
67.6358
Polarizability
26.589891
Polar Surface Area
104.73
Rotatable Bonds
9
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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