Geometry & MOs

Info

ID:	38467
PubChem CID:	8107040
Reduced:	FO3N4C23H26 (1)
Stoich.:	AB3C4D23E26 (1)
Weight, g/mol:	394.120093
ΔH_f, kcal/mol:	-53.89
Dipole, Da:	2.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753307
Charge, e:	1

Chem-info

IUPAC name:

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C2=NN(C=C2C(=O)N3CC[NH+](CC3)CCO)C4=CC=C(C=C4)F

DOS

IR

Vibrations