Geometry & MOs

Info

ID:	446969
PubChem CID:	135279173
Reduced:	NO5C17H36 (2)
Stoich.:	AB5C17D36 (2)
Weight, g/mol:	397.19026
ΔH_f, kcal/mol:	-500.45
Dipole, Da:	2.23
IP(EA), eV:	-9.02(1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[8-(5-methyl-1H-indazol-4-yl)isoquinolin-4-yl]piperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C[C@H](CCC(C)(C)OCCOCCOCCOCCOCCNC(C)(C)C)OCC(COCCOCCOCCNC(C)(C)C)O

DOS

IR

Vibrations