Molecule

ID:45484

General Information
Structure
Molecular Formula
C₁₁H₁₃ClN₂O
Molecular Mass
224.68672
Exact Mass
224.07164073
Charge
0
InChI
InChI=1S/C11H13ClN2O/c12-9-5-4-8(13)6-10(9)14-11(15)7-2-1-3-7/h4-7H,1-3,13H2,(H,14,15)
InChIKey
WWWFYTWDYZJCFO-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCC1)Nc1cc(N)ccc1Cl
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1Cl)C1CCC1
Calculated Properties
JChem
Acid pKa
12.535932
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.207745
LogD (pH = 7.4)
2.2104027
Log P
2.2104397
Molar Refractivity
62.4264
Polarizability
23.025354
Polar Surface Area
55.12
Rotatable Bonds
2
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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