Geometry & MOs

Info

ID:	379760
PubChem CID:	134464810
Reduced:	ClN3O3C17H24 (1)
Stoich.:	AB3C3D17E24 (1)
Weight, g/mol:	834.389354
ΔH_f, kcal/mol:	-113.08
Dipole, Da:	10.28
IP(EA), eV:	-8.86(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[acetyl(oxan-4-yl)amino]-N-[6-[2-(3-hydroxyphenyl)ethynyl]-1-tritylindazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

Drug info:

PubChemData

Smile

CC(=O)N(CCOC)C1=C(C=CC(=C1)N2CCN(CC2)C)C(=O)Cl

DOS

IR

Vibrations