Geometry & MOs

Info

ID:	229131
PubChem CID:	87567026
Reduced:	CrNCl2C19H25 (1)
Stoich.:	ABC2D19E25 (1)
Weight, g/mol:	444.16314
ΔH_f, kcal/mol:	67.55
Dipole, Da:	8.1
IP(EA), eV:	-8.01(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[5-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]acetate

Drug info:

PubChemData

Smile

[CH3-].C[C-](C)C.C1C=CC=[C-]1.C1=C[C-]=C2C(=C1)C=CC=N2.Cl.Cl.[Cr+4]

DOS

IR

Vibrations