Geometry & MOs

Info

ID:	326917
PubChem CID:	126688667
Reduced:	ClO4N7C17H20 (1)
Stoich.:	AB4C7D17E20 (1)
Weight, g/mol:	395.11088
ΔH_f, kcal/mol:	-82.36
Dipole, Da:	5.63
IP(EA), eV:	-8.52(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]carbamic acid

Drug info:

PubChemData

Smile

CN1C=C(C=N1)NC2=NC=C(C(=N2)NC3COC4C3OCC4N5CCOC5=O)Cl

DOS

IR

Vibrations