Molecule

ID:25802

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅ClN₂O₂
Molecular Mass
242.702
Exact Mass
242.08220541
Charge
0
InChI
InChI=1S/C11H15ClN2O2/c1-8-7-9(12)4-5-10(8)16-6-2-3-11(15)14-13/h4-5,7H,2-3,6,13H2,1H3,(H,14,15)
InChIKey
SOMMQLJPDBEQBY-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CCCOc1ccc(cc1C)Cl
Isomeric Smiles
c1(c(ccc(c1)Cl)OCCCC(=O)NN)C
Calculated Properties
JChem
Acid pKa
12.050582
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8307265
LogD (pH = 7.4)
1.8332384
Log P
1.8332796
Molar Refractivity
64.2125
Polarizability
24.65669
Polar Surface Area
64.35
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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