Molecule

ID:2787

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₀Cl₂N₆
Molecular Mass
485.4519
Exact Mass
484.19090035
Charge
0
InChI
InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)
InChIKey
XCTKFTOEAKJMII-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(nc(c1c1ccnc(n1)NC1CC1)c1ccc(c(c1)Cl)Cl)C1CCN(CC1)C
Isomeric Smiles
CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c1ccnc(NC2CC2)n1)C1CCN(C)CC1
Calculated Properties
JChem
Acid pKa
15.068567
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.2494519
LogD (pH = 7.4)
3.95431
Log P
5.4553328
Molar Refractivity
136.3799
Polarizability
54.165714
Polar Surface Area
58.87
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.06
LOG S
-4.78
Solubility (Water)
8.10e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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