Geometry & MOs

Info

ID:	397768
PubChem CID:	135030706
Reduced:	BrNO9C31H44 (1)
Stoich.:	ABC9D31E44 (1)
Weight, g/mol:	213.091555
ΔH_f, kcal/mol:	-373.98
Dipole, Da:	9.82
IP(EA), eV:	-9.46(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

None

Drug info:

PubChemData

Smile

C[C@H]1/C=C/C(=O)O[C@@H]2C(C(CC(CCC3=NC(=CO3)/C(=C/C1O)/C)C)OC)O[C@](C2Br)(C)C/C=C\C[C@@](C)(C(=O)O)O

DOS

IR

Vibrations