Geometry & MOs

Info

ID:	435181
PubChem CID:	135183464
Reduced:	O2C9H16 (1)
Stoich.:	A2B9C16 (1)
Weight, g/mol:	507.110744
ΔH_f, kcal/mol:	-78.3
Dipole, Da:	3.1
IP(EA), eV:	-9.39(1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R)-4-[2-amino-5-chloro-3-fluoro-4-(5-methyl-1H-indazol-4-yl)benzenecarbothioyl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CC(C)OC(=C)C1(CC1)CO

DOS

IR

Vibrations