Molecule

ID:33162

General Information
Structure
Molecular Formula
C₁₁H₁₇NO₃
Molecular Mass
211.25758
Exact Mass
211.12084341
Charge
0
InChI
InChI=1S/C11H17NO3/c13-10(8-2-1-3-8)12-6-4-9(5-7-12)11(14)15/h8-9H,1-7H2,(H,14,15)
InChIKey
AAZDBTUTEIYUAL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)C(=O)C1CCC1
Isomeric Smiles
N1(C(=O)C2CCC2)CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.4943194
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.33073932
LogD (pH = 7.4)
-2.0990446
Log P
0.71453935
Molar Refractivity
54.6414
Polarizability
21.306252
Polar Surface Area
57.61
Rotatable Bonds
2
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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