Geometry & MOs

Info

ID:	185444
PubChem CID:	77300355
Reduced:	N3O4C7H7 (1)
Stoich.:	A3B4C7D7 (1)
Weight, g/mol:	670.27701
ΔH_f, kcal/mol:	-84.95
Dipole, Da:	5.8
IP(EA), eV:	-10.35(-2.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[3-[4-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-5-bromo-1H-benzimidazol-2-yl]phenoxy]acetate

Drug info:

PubChemData

Smile

COC1=NC(=O)C(=NCC(=O)O)C=N1

DOS

IR

Vibrations