Geometry & MOs

Info

ID:	80541
PubChem CID:	49835047
Reduced:	O2N6C25H28 (1)
Stoich.:	A2B6C25D28 (1)
Weight, g/mol:	442.105939
ΔH_f, kcal/mol:	61.36
Dipole, Da:	5.12
IP(EA), eV:	-9.27(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-(dimethylamino)-2-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C1CCC(CC1)N2C(=C(C=N2)C3=NC(=NO3)C4=CC=C(C=C4)CNCCO)C5=CC=NC=C5

DOS

IR

Vibrations