Geometry & MOs

Info

ID:	37120
PubChem CID:	8017108
Reduced:	SO2N3C23H26 (1)
Stoich.:	AB2C3D23E26 (1)
Weight, g/mol:	405.018619
ΔH_f, kcal/mol:	10.68
Dipole, Da:	7.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.925326
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=CC=C(C=C3)C[NH+]4CCOCC4

DOS

IR

Vibrations