Geometry & MOs

Info

ID:	161884
PubChem CID:	57392937
Reduced:	F2N3O4C29H39 (1)
Stoich.:	A2B3C4D29E39 (1)
Weight, g/mol:	335.105211
ΔH_f, kcal/mol:	-260.03
Dipole, Da:	5.53
IP(EA), eV:	-8.77(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,4-diazepan-1-yl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](CC1=CC(=CC(=C1)F)F)[C@@H](CNCC2=CC(=CC=C2)OC)O)N3CC[C@@H](C3=O)CC(C)C

DOS

IR

Vibrations