Geometry & MOs

Info

ID:	307426
PubChem CID:	125299912
Reduced:	O2N3H19C20 (1)
Stoich.:	A2B3C19D20 (1)
Weight, g/mol:	404.130697
ΔH_f, kcal/mol:	40.46
Dipole, Da:	8.89
IP(EA), eV:	-9.46(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[(5R)-5-cyano-4-oxo-6-phenyl-5H-pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide

Drug info:

PubChemData

Smile

CCCN1[C@H](C2=C(C1=O)N=N[C@@H]2C3=CC=CC=C3O)C4=CC=CC=C4

DOS

IR

Vibrations