Geometry & MOs

Info

ID:	178558
PubChem CID:	76348493
Reduced:	ClN3O5C24H28 (1)
Stoich.:	AB3C5D24E28 (1)
Weight, g/mol:	439.22712
ΔH_f, kcal/mol:	-138.21
Dipole, Da:	3.88
IP(EA), eV:	-8.55(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[4-[[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCC(=O)N2CCN(CC2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations