Geometry & MOs

Info

ID:	64530
PubChem CID:	29202777
Reduced:	NO3C7H8 (2)
Stoich.:	AB3C7D8 (2)
Weight, g/mol:	435.93734
ΔH_f, kcal/mol:	-119.4
Dipole, Da:	2.62
IP(EA), eV:	-9.58(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-1-(4-bromophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

Drug info:

PubChemData

Smile

COCCCNC(=O)/C=C/C1=CC2=C(C=C1[N+](=O)[O-])OCO2

DOS

IR

Vibrations