Geometry & MOs

Info

ID:	228792
PubChem CID:	87565791
Reduced:	N3O3C23H27 (1)
Stoich.:	A3B3C23D27 (1)
Weight, g/mol:	499.194106
ΔH_f, kcal/mol:	-3.76
Dipole, Da:	5.02
IP(EA), eV:	-8.72(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]acetate

Drug info:

PubChemData

Smile

CCC1=C(N=CC(=C1)C2=NC(=NO2)C3=C(C(=C(C(=C3)C)C4CO4)CC)OC)CC

DOS

IR

Vibrations