Geometry & MOs

Info

ID:	156241
PubChem CID:	56369794
Reduced:	BrSO2N6C19H19 (1)
Stoich.:	ABC2D6E19F19 (1)
Weight, g/mol:	425.24269
ΔH_f, kcal/mol:	66.41
Dipole, Da:	6.66
IP(EA), eV:	-8.96(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl N-[(2S)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=NOC(=N1)C(C)NC(=O)C2=CC3=C(S2)N(C(=N3)N(C)C)C4=CC=C(C=C4)Br

DOS

IR

Vibrations