Geometry & MOs

Info

ID:	156475
PubChem CID:	56370762
Reduced:	OSF2N2C17H18 (1)
Stoich.:	ABC2D2E17F18 (1)
Weight, g/mol:	457.178376
ΔH_f, kcal/mol:	-104.51
Dipole, Da:	4.34
IP(EA), eV:	-8.87(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)SCCCNC(=O)NC2=CC=CC(=C2)C(F)F

DOS

IR

Vibrations