Molecule

ID:42729

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O
Molecular Mass
242.31622
Exact Mass
242.14191321
Charge
0
InChI
InChI=1S/C15H18N2O/c1-13(18)16-15-8-4-6-14(12-15)7-5-11-17-9-2-3-10-17/h4,6,8,12H,2-3,9-11H2,1H3,(H,16,18)
InChIKey
RVFVIQWXQZSEEG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1)C#CCN1CCCC1
Isomeric Smiles
C(#Cc1cc(NC(=O)C)ccc1)CN1CCCC1
Calculated Properties
JChem
Acid pKa
14.123711
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.43246263
LogD (pH = 7.4)
1.3313777
Log P
2.0319943
Molar Refractivity
72.6366
Polarizability
27.794357
Polar Surface Area
32.34
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