Geometry & MOs

Info

ID:	84096
PubChem CID:	49864138
Reduced:	O5C21H24 (1)
Stoich.:	A5B21C24 (1)
Weight, g/mol:	397.07495
ΔH_f, kcal/mol:	-177.57
Dipole, Da:	9.04
IP(EA), eV:	-9.51(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-(2-methyloxolan-3-yl)amino]carbamate

Drug info:

PubChemData

Smile

CCCCCCCC(=O)C1=C2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)C

DOS

IR

Vibrations