Geometry & MOs

Info

ID:	126973
PubChem CID:	50986176
Reduced:	SP3N7O17C28H40 (1)
Stoich.:	AB3C7D17E28F40 (1)
Weight, g/mol:	223.012556
ΔH_f, kcal/mol:	-741.21
Dipole, Da:	19.34
IP(EA), eV:	-9.03(-1.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-3-yl]ethanone

Drug info:

PubChemData

Smile

CC(=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)C

DOS

IR

Vibrations