Molecule
ID:48955
General Information
Molecular Formula
C₁₅H₂₁ClN₂O
Molecular Mass
280.79304
Exact Mass
280.13424098
Charge
0
InChI
InChI=1S/C15H20N2O.ClH/c18-15(13-8-3-4-10-16-13)17-11-5-7-12-6-1-2-9-14(12)17;/h1-2,6,9,13,16H,3-5,7-8,10-11H2;1H
InChIKey
QSXSMIHZBBQLCZ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCc2c1cccc2)C1CCCCN1.Cl
Isomeric Smiles
N1(C(=O)C2NCCCC2)c2c(CCC1)cccc2.Cl
Calculated Properties
JChem
Acid pKa
18.163084
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.70893884
LogD (pH = 7.4)
0.9473942
Log P
2.1302524
Molar Refractivity
71.9691
Polarizability
28.169867
Polar Surface Area
32.34
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...