Molecule

ID:22711

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O
Molecular Mass
254.32692
Exact Mass
254.14191321
Charge
0
InChI
InChI=1S/C16H18N2O/c1-12-7-9-14(17)11-15(12)18-16(19)10-8-13-5-3-2-4-6-13/h2-7,9,11H,8,10,17H2,1H3,(H,18,19)
InChIKey
GPMVWKJTSHUKCA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(N)ccc1C)CCc1ccccc1
Isomeric Smiles
c1(NC(=O)CCc2ccccc2)cc(N)ccc1C
Calculated Properties
JChem
Acid pKa
14.224635
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1416974
LogD (pH = 7.4)
3.173933
Log P
3.17436
Molar Refractivity
79.9855
Polarizability
29.564505
Polar Surface Area
55.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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
Bioactivity
Navigation