Geometry & MOs

Info

ID:

175026

PubChem CID:

75847334

Reduced:

OSN4H25C27 (1)

Stoich.:

ABC4D25E27 (1)

Weight, g/mol:

465.080356

ΔHf, kcal/mol:

84.95

Dipole, Da:

10.67

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.034692

Charge, e:

 1

Chem-info

IUPAC name:

2-ethyl-7-[[4-[(5-imino-7-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-6-ylidene)methyl]phenoxy]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C(=CC(=C2C)C=C3C(=N)[N+]4=C(CSC4=NC3=O)C5=CC=CC=C5)C)C

DOS

IR

Vibrations