Molecule

ID:23953

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈Cl₂N₂O₂
Molecular Mass
245.14672
Exact Mass
244.07453319
Charge
0
InChI
InChI=1S/C8H16N2O2.2ClH/c1-9-4-6-10(7-5-9)3-2-8(11)12;;/h2-7H2,1H3,(H,11,12);2*1H
InChIKey
XCRQAPJDBCYMKE-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)CCC(=O)O.Cl.Cl
Isomeric Smiles
N1(CCC(=O)O)CCN(CC1)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
2.822171
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.9852026
LogD (pH = 7.4)
-2.9814403
Log P
-2.9752517
Molar Refractivity
46.8222
Polarizability
18.314745
Polar Surface Area
43.78
Rotatable Bonds
3
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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