Geometry & MOs

Info

ID:	218313
PubChem CID:	85089160
Reduced:	F4N5C23H29 (1)
Stoich.:	A4B5C23D29 (1)
Weight, g/mol:	455.268511
ΔH_f, kcal/mol:	-152.49
Dipole, Da:	5.16
IP(EA), eV:	-8.88(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-cyclopropylprop-2-ynyl)-2-[[3-[2-(4-methylpyridin-2-yl)ethenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]amino]benzamide

Drug info:

PubChemData

Smile

CC(C)NC1CCC(CC1)C2C(C(NN2)C3=CC(=C(C=C3)F)C(F)(F)F)C4=NC=NC=C4

DOS

IR

Vibrations