Geometry & MOs

Info

ID:	180242
PubChem CID:	76603279
Reduced:	ClN4O5C28H29 (1)
Stoich.:	AB4C5D28E29 (1)
Weight, g/mol:	535.187399
ΔH_f, kcal/mol:	-92.12
Dipole, Da:	3.09
IP(EA), eV:	-8.86(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[1-[2-[8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethyl]imidazol-4-yl]acetate

Drug info:

PubChemData

Smile

CCOC(=O)CC1=NN(C=N1)CCC2C3=CC=CN3C4=C(C=C(C=C4)Cl)C(O2)C5=C(C(=CC=C5)OC)OC

DOS

IR

Vibrations