Geometry & MOs

Info

ID:	165084
PubChem CID:	74498661
Reduced:	NO3C23H30 (1)
Stoich.:	AB3C23D30 (1)
Weight, g/mol:	385.191403
ΔH_f, kcal/mol:	-58.34
Dipole, Da:	3.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.886796
Charge, e:	0

Chem-info

IUPAC name:

3-fluoro-N-[[7-(4-methylpent-2-enoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide

Drug info:

PubChemData

Smile

CC=C(C)C[NH+]1CCOC2=C(C1)C=C(C=C2)C(C)(COC3=CC=CC=C3)O

DOS

IR

Vibrations