Molecule

ID:24182

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅ClN₂O₂
Molecular Mass
218.6806
Exact Mass
218.08220541
Charge
0
InChI
InChI=1S/C9H14N2O2.ClH/c1-7(2)9-10-4-6-11(9)5-3-8(12)13;/h4,6-7H,3,5H2,1-2H3,(H,12,13);1H
InChIKey
IBXROQZOCMEXLE-UHFFFAOYSA-N
Canonic Smiles
CC(c1nccn1CCC(=O)O)C.Cl
Isomeric Smiles
n1(c(ncc1)C(C)C)CCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.417157
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.115953304
LogD (pH = 7.4)
-0.59569657
Log P
-0.15160823
Molar Refractivity
48.3356
Polarizability
18.65306
Polar Surface Area
55.12
Rotatable Bonds
4
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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