Molecule

ID:16548

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅ClN₂O
Molecular Mass
250.724
Exact Mass
250.08729079
Charge
0
InChI
InChI=1S/C13H15ClN2O/c1-8-9(2)16-12-4-3-10(5-11(8)12)7-15-13(17)6-14/h3-5,16H,6-7H2,1-2H3,(H,15,17)
InChIKey
JRPYPXCMFHYFEA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
Isomeric Smiles
c12c([nH]c(c2C)C)ccc(c1)CNC(=O)CCl
Calculated Properties
JChem
Acid pKa
13.427542
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.2669494
LogD (pH = 7.4)
2.266949
Log P
2.2669494
Molar Refractivity
70.0058
Polarizability
27.59901
Polar Surface Area
44.89
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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