Molecule

ID:16042

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O
Molecular Mass
224.68672
Exact Mass
224.07164073
Charge
0
InChI
InChI=1S/C11H13ClN2O/c12-11-8-3-1-2-4-9(8)14-10(11)7-13-5-6-15/h1-4,13-15H,5-7H2
InChIKey
BCKGKSKEDQMLFJ-UHFFFAOYSA-N
Canonic Smiles
OCCNCc1[nH]c2c(c1Cl)cccc2
Isomeric Smiles
c1(c(c2c([nH]1)cccc2)Cl)CNCCO
Calculated Properties
JChem
Acid pKa
14.205163
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-1.0010356
LogD (pH = 7.4)
0.7331066
Log P
1.4643004
Molar Refractivity
61.3671
Polarizability
25.087736
Polar Surface Area
48.05
Rotatable Bonds
4
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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