Molecule

ID:12345

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₄
Molecular Mass
214.21846
Exact Mass
214.09535694
Charge
0
InChI
InChI=1S/C9H14N2O4/c12-7-3-5-11(6-4-10-7)8(13)1-2-9(14)15/h1-6H2,(H,10,12)(H,14,15)
InChIKey
HPEJKYWQIOKNFI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)N1CCNC(=O)CC1
Isomeric Smiles
O=C(O)CCC(=O)N1CCC(=O)NCC1
Calculated Properties
JChem
Acid pKa
4.2507186
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.0686796
LogD (pH = 7.4)
-4.7961855
Log P
-1.7978688
Molar Refractivity
50.6865
Polarizability
19.678495
Polar Surface Area
86.71
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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