Geometry & MOs

Info

ID:	308491
PubChem CID:	125333241
Reduced:	SN4O5C11H14 (1)
Stoich.:	AB4C5D11E14 (1)
Weight, g/mol:	479.12084
ΔH_f, kcal/mol:	-120.31
Dipole, Da:	4.53
IP(EA), eV:	-9.96(-2.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,8R)-2-(3-bromophenyl)-6-pentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-10,12,14,16-tetraene-4,7-dione

Drug info:

PubChemData

Smile

CS[C@@H]1N=C2C(=NC=NC2=O)N1[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O

DOS

IR

Vibrations