Molecule

ID:79211

General Information
Structure
Molecular Formula
C₁₁H₁₃Cl₂NO
Molecular Mass
246.13302
Exact Mass
245.0374194
Charge
0
InChI
InChI=1S/C11H13Cl2NO/c12-7-1-2-11(15)14-8-9-3-5-10(13)6-4-9/h3-6H,1-2,7-8H2,(H,14,15)
InChIKey
IAYCWBWVCSZDRJ-UHFFFAOYSA-N
Canonic Smiles
ClCCCC(=O)NCc1ccc(cc1)Cl
Isomeric Smiles
N(C(=O)CCCCl)Cc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
13.746669
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.584923
LogD (pH = 7.4)
2.584923
Log P
2.5849233
Molar Refractivity
62.9876
Polarizability
24.453478
Polar Surface Area
29.1
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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