Molecule

ID:30465

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₂O₂
Molecular Mass
204.65402
Exact Mass
204.06655535
Charge
0
InChI
InChI=1S/C8H12N2O2.ClH/c9-4-2-5-10-8(11)7-3-1-6-12-7;/h1,3,6H,2,4-5,9H2,(H,10,11);1H
InChIKey
CHRGEOMCBADCPJ-UHFFFAOYSA-N
Canonic Smiles
NCCCNC(=O)c1ccco1.Cl
Isomeric Smiles
c1(C(=O)NCCCN)occc1.Cl
Calculated Properties
JChem
Acid pKa
14.029621
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.6377501
LogD (pH = 7.4)
-2.9136558
Log P
-0.62921524
Molar Refractivity
45.2392
Polarizability
17.111168
Polar Surface Area
68.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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