Geometry & MOs

Info

ID:	230170
PubChem CID:	87570348
Reduced:	N2C10H19 (1)
Stoich.:	A2B10C19 (1)
Weight, g/mol:	1832.596334
ΔH_f, kcal/mol:	6.41
Dipole, Da:	2.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770396
Charge, e:	0

Chem-info

IUPAC name:

tris[[1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]-2-oxoimidazo[4,5-b]pyridin-3-yl]methyl] phosphate

Drug info:

PubChemData

Smile

CCC(C)[N+]1=CN(C=C1)C(C)C

DOS

IR

Vibrations