Geometry & MOs

Info

ID:	188919
PubChem CID:	77786314
Reduced:	BrO2N3C21H22 (1)
Stoich.:	AB2C3D21E22 (1)
Weight, g/mol:	578.13511
ΔH_f, kcal/mol:	33.46
Dipole, Da:	2.37
IP(EA), eV:	-8.61(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-(2H-benzotriazol-4-ylmethoxy)-15-benzyl-4-bromo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadec-15-en-14-one

Drug info:

PubChemData

Smile

CC(CC1=CC=C(C=C1)[N+](=O)[O-])N2C3=C(CCC(C3)N)C4=C2C=CC(=C4)Br

DOS

IR

Vibrations