Geometry & MOs

Info

ID:	193280
PubChem CID:	78369710
Reduced:	ClO2N5C18H19 (1)
Stoich.:	AB2C5D18E19 (1)
Weight, g/mol:	482.108248
ΔH_f, kcal/mol:	-8.71
Dipole, Da:	4.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.843101
Charge, e:	0

Chem-info

IUPAC name:

2-benzylsulfanyl-5-imino-6-[(7-methoxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)Cl)N2C(=C(N3C2=NC4=[N+](C(=O)N(C(=O)C43)C)C)C)C

DOS

IR

Vibrations