Geometry & MOs

Info

ID:

141617

PubChem CID:

52903438

Reduced:

ClOSN4H22C26 (1)

Stoich.:

ABCD4E22F26 (1)

Weight, g/mol:

500.13925

ΔHf, kcal/mol:

100.85

Dipole, Da:

9.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.773013

Charge, e:

 1

Chem-info

IUPAC name:

(6Z)-5-imino-6-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)Cl)N2C(=CC(=C2C)/C=C\3/C(=N)[N+]4=C(CSC4=NC3=O)C5=CC=CC=C5)C

DOS

IR

Vibrations