Molecule

ID:14900

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇ClN₂O₃
Molecular Mass
236.69588
Exact Mass
236.09277009
Charge
0
InChI
InChI=1S/C9H16N2O3.ClH/c1-6(7(12)13)11-5-4-10-8(14)9(11,2)3;/h6H,4-5H2,1-3H3,(H,10,14)(H,12,13);1H
InChIKey
AHOVJQIWYRSEGG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(N1CCNC(=O)C1(C)C)C.Cl
Isomeric Smiles
N1(C(C(=O)NCC1)(C)C)C(C(=O)O)C.Cl
Calculated Properties
JChem
Acid pKa
3.1840868
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.1373909
LogD (pH = 7.4)
-2.973486
Log P
-2.1118493
Molar Refractivity
50.6083
Polarizability
19.891874
Polar Surface Area
69.64
Rotatable Bonds
2
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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