Geometry & MOs

Info

ID:

385149

PubChem CID:

134978407

Reduced:

PSN5O7C43H48 (1)

Stoich.:

ABC5D7E43F48 (1)

Weight, g/mol:

301.217066

ΔHf, kcal/mol:

-207.01

Dipole, Da:

16.49

IP(EA), eV:

 -8.67(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aS,7R,8aR)-2-ethyl-4,4,7-trimethyl-3-(2-methylpropyl)-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide

Drug info:

PubChemData

Smile

CC(C)CNC1=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)OP(=O)(C)SCC7=CC=CC=C7

DOS

IR

Vibrations