Geometry & MOs

Info

ID:	166051
PubChem CID:	74630371
Reduced:	ClOSN4C20H26 (1)
Stoich.:	ABCD4E20F26 (1)
Weight, g/mol:	424.160735
ΔH_f, kcal/mol:	24.97
Dipole, Da:	10.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761830
Charge, e:	1

Chem-info

IUPAC name:

[2-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]-1-thiophen-3-ylethyl]-dimethylazanium

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)N2C=CN=C2SCC3CC(=O)[NH+]4CC(CCC4N3)Cl)C

DOS

IR

Vibrations