Geometry & MOs

Info

ID:	166497
PubChem CID:	74700280
Reduced:	OSN4C27H37 (1)
Stoich.:	ABC4D27E37 (1)
Weight, g/mol:	398.195405
ΔH_f, kcal/mol:	5.45
Dipole, Da:	6.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.272958
Charge, e:	0

Chem-info

IUPAC name:

[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1NC(=S)N(CC[NH+](CC)CC)CC2C=C3C=C(C=C(C3=NC2=O)C)C

DOS

IR

Vibrations