Molecule

ID:116423

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O
Molecular Mass
224.68672
Exact Mass
224.07164073
Charge
0
InChI
InChI=1S/C11H13ClN2O/c12-9-1-3-10(4-2-9)14-7-8(6-13)5-11(14)15/h1-4,8H,5-7,13H2
InChIKey
QOLMBFOCCBCENO-UHFFFAOYSA-N
Canonic Smiles
NCC1CN(C(=O)C1)c1ccc(cc1)Cl
Isomeric Smiles
N1(C(=O)CC(C1)CN)c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.2394545
LogD (pH = 7.4)
-1.5147884
Log P
0.76903903
Molar Refractivity
59.696
Polarizability
23.396854
Polar Surface Area
46.33
Rotatable Bonds
2
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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