Geometry & MOs

Info

ID:

190599

PubChem CID:

78027301

Reduced:

ClPN2O8C25H31 (1)

Stoich.:

ABC2D8E25F31 (1)

Weight, g/mol:

569.14557

ΔHf, kcal/mol:

-325.26

Dipole, Da:

5.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757954

Charge, e:

 1

Chem-info

IUPAC name:

[[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methoxy-hydroxy-oxophosphanium

Drug info:

PubChemData

Smile

CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NCO[P+](=O)O)C3=C(C(=CC=C3)OC)OC

DOS

IR

Vibrations