Geometry & MOs

Info

ID:	38474
PubChem CID:	8120155
Reduced:	O2N3C26H26 (1)
Stoich.:	A2B3C26D26 (1)
Weight, g/mol:	305.083413
ΔH_f, kcal/mol:	43.7
Dipole, Da:	6.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754756
Charge, e:	0

Chem-info

IUPAC name:

N-[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl]furan-2-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@@H](C[NH2+]C[C@H](COC2=CC=C(C=C2)C#N)O)C3=CNC4=CC=CC=C43

DOS

IR

Vibrations