Molecule

ID:130671

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₂NaO₃
Molecular Mass
249.26199
Exact Mass
249.12151173
Charge
0
InChI
InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);
InChIKey
CGIPTVARALDUTG-UHFFFAOYSA-N
Canonic Smiles
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O.[Na]
Isomeric Smiles
CCC1(C(=O)NC(=O)NC1=O)CCC(C)C.[Na]
Calculated Properties
JChem
Acid pKa
8.484748
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8928068
LogD (pH = 7.4)
1.8593216
Log P
1.8932513
Molar Refractivity
58.0029
Polarizability
22.809618
Polar Surface Area
75.27
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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