Molecule

ID:74559

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂O
Molecular Mass
250.724
Exact Mass
250.08729079
Charge
0
InChI
InChI=1S/C13H15ClN2O/c14-7-5-13(17)15-8-6-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)
InChIKey
OPKXWASJTNADKA-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)NCCc1c[nH]c2c1cccc2
Isomeric Smiles
[nH]1cc(c2c1cccc2)CCNC(=O)CCCl
Calculated Properties
JChem
Acid pKa
14.52986
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.0796406
LogD (pH = 7.4)
2.0796406
Log P
2.0796406
Molar Refractivity
69.2693
Polarizability
27.757355
Polar Surface Area
44.89
Rotatable Bonds
5
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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