Geometry & MOs

Info

ID:	173558
PubChem CID:	75652632
Reduced:	N2O5H25C27 (1)
Stoich.:	A2B5C25D27 (1)
Weight, g/mol:	471.182792
ΔH_f, kcal/mol:	-74.81
Dipole, Da:	7.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767655
Charge, e:	0

Chem-info

IUPAC name:

5-cyclohexylidene-2-[2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidine-4,6-dione

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCOC)C4=CN=CC=C4)[O-]

DOS

IR

Vibrations