Molecule

ID:126430

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂Cl₂N₄O
Molecular Mass
427.41098
Exact Mass
426.19531702
Charge
0
InChI
InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17-
InChIKey
KPWSJANDNDDRMB-QAQDUYKDSA-N
Canonic Smiles
O=C(N(C)C)N[C@@H]1CC[C@H](CC1)CCN1CCN(CC1)c1cccc(c1Cl)Cl
Isomeric Smiles
CN(C(=O)N[C@H]1CC[C@@H](CC1)CCN1CCN(CC1)c1c(c(ccc1)Cl)Cl)C
Calculated Properties
JChem
Acid pKa
15.681486
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6821259
LogD (pH = 7.4)
3.4328609
Log P
4.05645
Molar Refractivity
117.8102
Polarizability
45.284626
Polar Surface Area
38.82
Rotatable Bonds
5
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
References
Bioactivity
Navigation