Geometry & MOs

Info

ID:	41791
PubChem CID:	8147117
Reduced:	NOSC10H10 (2)
Stoich.:	ABCD10E10 (2)
Weight, g/mol:	414.193
ΔH_f, kcal/mol:	-2.41
Dipole, Da:	1.38
IP(EA), eV:	-8.85(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methyl-[(4-oxo-1H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)NCCSCC3=CC=CO3

DOS

IR

Vibrations