Geometry & MOs

Info

ID:	219559
PubChem CID:	85149189
Reduced:	NPO4F13C16H22 (1)
Stoich.:	ABC4D13E16F22 (1)
Weight, g/mol:	568.18492
ΔH_f, kcal/mol:	-849.2
Dipole, Da:	13.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757279
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluoro-N-[N'-[4-(1-phenylethylamino)butyl]carbamimidoyl]benzamide

Drug info:

PubChemData

Smile

C[N+](C)(C)CCOP(=O)(O)OC=CCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

DOS

IR

Vibrations