Geometry & MOs

Info

ID:	136757
PubChem CID:	52095625
Reduced:	O2N4H20C21 (1)
Stoich.:	A2B4C20D21 (1)
Weight, g/mol:	462.14741
ΔH_f, kcal/mol:	-19.47
Dipole, Da:	10.22
IP(EA), eV:	-9.18(-2.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6Z)-2-cyclohexyl-5-imino-6-[[1-(2-methyl-4-nitrophenyl)pyrrol-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC1=CC2=CC3=C(N=C2C=C1)N(C4=NC(=O)NC(=O)C4=C3)C5CCCCC5

DOS

IR

Vibrations