Molecule

ID:78947

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O
Molecular Mass
224.68672
Exact Mass
224.07164073
Charge
0
InChI
InChI=1S/C11H13ClN2O/c12-8-3-4-10(13)9(5-8)11(15)14-6-7-1-2-7/h3-5,7H,1-2,6,13H2,(H,14,15)
InChIKey
PPJVOAZQMCAIIU-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(Cl)ccc1N)NCC1CC1
Isomeric Smiles
N(C(=O)c1cc(ccc1N)Cl)CC1CC1
Calculated Properties
JChem
Acid pKa
14.934436
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2530835
LogD (pH = 7.4)
2.2532558
Log P
2.2532582
Molar Refractivity
61.4803
Polarizability
22.814829
Polar Surface Area
55.12
Rotatable Bonds
3
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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