Molecule

ID:77808

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO₃
Molecular Mass
205.63878
Exact Mass
205.05057093
Charge
0
InChI
InChI=1S/C8H11NO3.ClH/c10-6-2-5-9-4-1-3-8(6,9)7(11)12;/h1-5H2,(H,11,12);1H
InChIKey
RRTJVEMRRMNITD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C12CCCN1CCC2=O.Cl
Isomeric Smiles
N12CCCC1(C(=O)CC2)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
1.184588
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.2764723
LogD (pH = 7.4)
-2.4712968
Log P
-2.273643
Molar Refractivity
41.2499
Polarizability
16.198502
Polar Surface Area
57.61
Rotatable Bonds
1
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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