Geometry & MOs

Info

ID:	307223
PubChem CID:	125292611
Reduced:	O2N6C25H34 (1)
Stoich.:	A2B6C25D34 (1)
Weight, g/mol:	271.077933
ΔH_f, kcal/mol:	-11.24
Dipole, Da:	7.2
IP(EA), eV:	-8.57(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S)-2-ethylsulfanyl-4-(4-methylphenyl)-6-oxo-5H-pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

C[C@@H]1C(=NC(=NC1=O)N2[C@@H](C(=C(N2)C)CCC(=O)N3CCN(CC3)CC4=CC=CC=C4)C)C

DOS

IR

Vibrations