Geometry & MOs

Info

ID:	193314
PubChem CID:	78374722
Reduced:	ON2C17H23 (1)
Stoich.:	AB2C17D23 (1)
Weight, g/mol:	465.208613
ΔH_f, kcal/mol:	-1.09
Dipole, Da:	12.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.024170
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 2-benzylsulfanyl-7-methyl-5-(4-methylphenyl)-4-oxo-2,3,4a,5,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC2C(=NC3=CC=CC=C3C2=O)C

DOS

IR

Vibrations