Geometry & MOs

Info

ID:

439737

PubChem CID:

135229543

Reduced:

NOH43C70 (1)

Stoich.:

ABC43D70 (1)

Weight, g/mol:

496.185112

ΔHf, kcal/mol:

269.16

Dipole, Da:

0.5

IP(EA), eV:

 -8.19(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[[5-hydroxy-2-(trifluoromethyl)phenyl]methyl]-9-methyl-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-(4-methyl-4-oxo-1,4lambda5-azaphosphinan-1-yl)methanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=CC4=C(C=C3)C5(C6=CC=CC=C6C7=CC=CC=C75)C8=CC=CC=C84)C9=CC=CC1=C9C2=CC=CC=C2C11C2=C(C3=CC=CC=C3C=C2)OC2=C1C=CC1=CC=CC=C12

DOS

IR

Vibrations