Geometry & MOs

Info

ID:	133965
PubChem CID:	51621121
Reduced:	FO2N4C25H34 (1)
Stoich.:	AB2C4D25E34 (1)
Weight, g/mol:	440.258754
ΔH_f, kcal/mol:	-82.24
Dipole, Da:	2.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754676
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)[C@@H](C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)F

DOS

IR

Vibrations