Geometry & MOs

Info

ID:	441661
PubChem CID:	135239145
Reduced:	SN6H26C32 (1)
Stoich.:	AB6C26D32 (1)
Weight, g/mol:	422.221895
ΔH_f, kcal/mol:	222.32
Dipole, Da:	5.11
IP(EA), eV:	-8.45(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-cyclopentyl-N-[[5-[(3E)-3-pyrrolo[2,3-b]pyridin-2-ylidene-1,2-dihydroindazol-5-yl]pyridin-3-yl]methyl]methanamine

Drug info:

PubChemData

Smile

CC1=CC=C(S1)C2=CC=NC3=N/C(=C/4\C5=C(C=CC(=C5)C6=CN=CC(=C6)CNCC7=CC=CC=C7)NN4)/C=C23

DOS

IR

Vibrations