Geometry & MOs

Info

ID:	71720
PubChem CID:	48415258
Reduced:	N2O4C21H28 (1)
Stoich.:	A2B4C21D28 (1)
Weight, g/mol:	395.268511
ΔH_f, kcal/mol:	-102.62
Dipole, Da:	9.31
IP(EA), eV:	-8.62(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(4-but-3-ynylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC(=O)C1=CC(=C(C=C1)OCCCC(=O)N2CCN(CC2)CCC#C)OC

DOS

IR

Vibrations