Geometry & MOs

Info

ID:	134597
PubChem CID:	51721004
Reduced:	Cl2N3O4H22C23 (1)
Stoich.:	A2B3C4D22E23 (1)
Weight, g/mol:	379.017087
ΔH_f, kcal/mol:	-94.33
Dipole, Da:	10.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.868355
Charge, e:	-1

Chem-info

IUPAC name:

3-carbamoyl-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-7-oxo-4H-thieno[3,2-b]pyridin-5-olate

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1[C@H](C2=CN(C3=C2C=CC(=C3)Cl)CC(=O)[O-])C(=O)[O-])CC4=CC(=CC=C4)Cl

DOS

IR

Vibrations