Molecule

ID:124610

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₃O
Molecular Mass
239.70136
Exact Mass
239.08253976
Charge
0
InChI
InChI=1S/C11H14ClN3O/c12-9-1-3-10(4-2-9)14-11(16)15-7-5-13-6-8-15/h1-4,13H,5-8H2,(H,14,16)
InChIKey
NEMZGGVOBLEPTO-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCNCC1)Nc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(N1CCNCC1)Nc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
13.37259
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.8783812
LogD (pH = 7.4)
0.8349958
Log P
1.3928791
Molar Refractivity
64.9513
Polarizability
24.544962
Polar Surface Area
44.37
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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