Molecule

ID:45463

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O
Molecular Mass
206.28412
Exact Mass
206.14191321
Charge
0
InChI
InChI=1S/C12H18N2O/c1-8(2)6-12(15)14-10-5-4-9(3)11(13)7-10/h4-5,7-8H,6,13H2,1-3H3,(H,14,15)
InChIKey
BKALDVATHWWULE-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)Nc1ccc(c(c1)N)C)C
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)C)N)CC(C)C
Calculated Properties
JChem
Acid pKa
14.48414
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3175664
LogD (pH = 7.4)
2.3274477
Log P
2.3275752
Molar Refractivity
64.4391
Polarizability
23.637238
Polar Surface Area
55.12
Rotatable Bonds
3
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