Geometry & MOs

Info

ID:	165692
PubChem CID:	74584545
Reduced:	SN4O5H19C21 (1)
Stoich.:	AB4C5D19E21 (1)
Weight, g/mol:	440.115441
ΔH_f, kcal/mol:	-11.55
Dipole, Da:	16.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.052816
Charge, e:	0

Chem-info

IUPAC name:

1-(3-methylphenyl)-7-(3-nitrophenyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-5-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C3C(C(CC(N3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)[O-])C(=O)NC2=S

DOS

IR

Vibrations