Geometry & MOs

Info

ID:	135763
PubChem CID:	51930434
Reduced:	SN2O5C20H26 (1)
Stoich.:	AB2C5D20E26 (1)
Weight, g/mol:	431.16925
ΔH_f, kcal/mol:	-172.08
Dipole, Da:	9.77
IP(EA), eV:	-8.88(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2R,3aS,7aS)-1-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(OC=C1)CNC2=CC=C(C=C2)S(=O)(=O)N3CCC[C@@H](C3)C

DOS

IR

Vibrations