Molecule

ID:24509

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₂O
Molecular Mass
240.72918
Exact Mass
240.10294085
Charge
0
InChI
InChI=1S/C12H17ClN2O/c1-2-15-12(16)7-8-14-9-10-5-3-4-6-11(10)13/h3-6,14H,2,7-9H2,1H3,(H,15,16)
InChIKey
WKAHVSVIAWNZJV-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)CCNCc1ccccc1Cl
Isomeric Smiles
C(=O)(CCNCc1c(Cl)cccc1)NCC
Calculated Properties
JChem
Acid pKa
15.092411
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.0861498
LogD (pH = 7.4)
0.6206655
Log P
1.6241767
Molar Refractivity
66.3623
Polarizability
25.974691
Polar Surface Area
41.13
Rotatable Bonds
6
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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