Molecule

ID:17432

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₈N₂O₃
Molecular Mass
226.27222
Exact Mass
226.13174245
Charge
0
InChI
InChI=1S/C11H18N2O3/c14-10(15)7-9-11(16)12-5-6-13(9)8-3-1-2-4-8/h8-9H,1-7H2,(H,12,16)(H,14,15)
InChIKey
KNWYOLQFIYDLLL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1C(=O)NCCN1C1CCCC1
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)O)C1CCCC1
Calculated Properties
JChem
Acid pKa
3.5776055
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.4991705
LogD (pH = 7.4)
-2.586348
Log P
-2.4991033
Molar Refractivity
57.7651
Polarizability
22.83557
Polar Surface Area
69.64
Rotatable Bonds
3
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
4
H Donor
2
Log P
-0.43
LOG S
-1.79
Polar Surface Area
69.64
Rotatable Bonds
3
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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