Molecule

ID:35253

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₇N₃
Molecular Mass
321.45918
Exact Mass
321.22049788
Charge
0
InChI
InChI=1S/C21H27N3/c1-16-8-9-20-19(14-16)18(10-12-22)21(23-20)11-13-24(2)15-17-6-4-3-5-7-17/h3-9,14,23H,10-13,15,22H2,1-2H3
InChIKey
PQHYZGPCXNVQOB-UHFFFAOYSA-N
Canonic Smiles
NCCc1c(CCN(Cc2ccccc2)C)[nH]c2c1cc(C)cc2
Isomeric Smiles
c1([nH]c2c(c1CCN)cc(cc2)C)CCN(Cc1ccccc1)C
Calculated Properties
JChem
Acid pKa
17.237534
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.7141998
LogD (pH = 7.4)
-0.60748243
Log P
3.6456895
Molar Refractivity
103.3123
Polarizability
40.98969
Polar Surface Area
45.05
Rotatable Bonds
7
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