Molecule

ID:130320

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉ClN₂O
Molecular Mass
254.75576
Exact Mass
254.11859092
Charge
0
InChI
InChI=1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)
InChIKey
VWYQKFLLGRBICZ-UHFFFAOYSA-N
Canonic Smiles
CCCCNCC(=O)Nc1c(C)cccc1Cl
Isomeric Smiles
CCCCNCC(=O)Nc1c(cccc1Cl)C
Calculated Properties
JChem
Acid pKa
12.29596
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.24570522
LogD (pH = 7.4)
1.8527544
Log P
3.1607718
Molar Refractivity
72.7749
Polarizability
27.740356
Polar Surface Area
41.13
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation