Geometry & MOs

Info

ID:

431995

PubChem CID:

135172123

Reduced:

N3O9C45H47 (1)

Stoich.:

A3B9C45D47 (1)

Weight, g/mol:

476.231122

ΔHf, kcal/mol:

-253.67

Dipole, Da:

4.15

IP(EA), eV:

 -8.53(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-[2-hydroxy-1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

CC(C)(CC1=CC=C(C=C1)OC)N(C[C@@H](C2=C3C(=CC(=C2)OCC4=CC=CC=C4)NC(=O)CO3)O)C[C@@H](C5=C6C(=CC(=C5)OCC7=CC=CC=C7)NC(=O)CO6)O

DOS

IR

Vibrations