Geometry & MOs

Info

ID:	243097
PubChem CID:	99215530
Reduced:	O2N4H26C27 (1)
Stoich.:	A2B4C26D27 (1)
Weight, g/mol:	480.146741
ΔH_f, kcal/mol:	32.66
Dipole, Da:	6.98
IP(EA), eV:	-8.68(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[4-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-3-nitrobenzoyl]benzoate

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C(=O)N2CCCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CC=CC=C5

DOS

IR

Vibrations