Geometry & MOs

Info

ID:	384413
PubChem CID:	134976938
Reduced:	PN7O8C45H47 (1)
Stoich.:	AB7C8D45E47 (1)
Weight, g/mol:	328.098916
ΔH_f, kcal/mol:	-161.24
Dipole, Da:	13.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.848596
Charge, e:	0

Chem-info

IUPAC name:

None

Drug info:

PubChemData

Smile

CCCCNC1=NC(=O)C2=C(N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O[P+](=O)OCCC7=NC8=CC=CC=C8N=C7

DOS

IR

Vibrations