Geometry & MOs

Info

ID:	222761
PubChem CID:	85332425
Reduced:	O2F4N6C25H30 (1)
Stoich.:	A2B4C6D25E30 (1)
Weight, g/mol:	522.257731
ΔH_f, kcal/mol:	-192.98
Dipole, Da:	6.57
IP(EA), eV:	-8.62(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl [7-oxo-6-[(3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enoyl)amino]azepan-2-yl] carbonate

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)N2CCC(CC2)C(=NOCC(F)(F)F)C3=C(C=CC=N3)F)CC4=CC(=NC=C4)N

DOS

IR

Vibrations