Geometry & MOs

Info

ID:

162410

PubChem CID:

57394571

Reduced:

F3N4O4C31H33 (1)

Stoich.:

A3B4C4D31E33 (1)

Weight, g/mol:

660.186498

ΔHf, kcal/mol:

-199.88

Dipole, Da:

7.52

IP(EA), eV:

 -8.94(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[4-hydroxy-3-(3-methyl-5-thiophen-2-yl-7,8-dihydro-6H-[1,2]oxazolo[4,5-b]azepin-7-yl)phenyl]methyl]-2-(3-methyl-5-thiophen-2-yl-7,8-dihydro-6H-[1,2]oxazolo[4,5-b]azepin-7-yl)phenol

Drug info:

PubChemData

Smile

CC1=NC=CC(=C1OC)CN(C2CC2)C(=O)[C@H]3CNCC(=O)N3C4=CC=C(C=C4)CCCOC5=C(C=CC(=C5F)F)F

DOS

IR

Vibrations