Geometry & MOs

Info

ID:	313239
PubChem CID:	126612975
Reduced:	N4O4C21H26 (1)
Stoich.:	A4B4C21D26 (1)
Weight, g/mol:	397.181313
ΔH_f, kcal/mol:	-116.53
Dipole, Da:	3.16
IP(EA), eV:	-9.14(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3S,3aR,6S,6aS)-6-(2-methylpyridin-3-yl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(2,2-difluorocyclohexyl)urea

Drug info:

PubChemData

Smile

CC1=C(C=CC=N1)O[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)NC(C)(C)C4=CN=CC=C4

DOS

IR

Vibrations