Geometry & MOs

Info

ID:	39314
PubChem CID:	8140229
Reduced:	FS2O3N4H11C17 (1)
Stoich.:	AB2C3D4E11F17 (1)
Weight, g/mol:	385.055484
ΔH_f, kcal/mol:	34.99
Dipole, Da:	5.95
IP(EA), eV:	-9.53(-1.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-cyclopropyl-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenylacetamide

Drug info:

PubChemData

Smile

C[C@H](C1=NN=C(O1)C2=CC=C(C=C2)F)SC3=NC4=C(S3)C=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations