Geometry & MOs

Info

ID:

440036

PubChem CID:

135229921

Reduced:

NO2H41C70 (1)

Stoich.:

AB2C41D70 (1)

Weight, g/mol:

453.197631

ΔHf, kcal/mol:

246.67

Dipole, Da:

1.79

IP(EA), eV:

 -8.18(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=C2OC4=C(C35C6=CC=CC=C6C7=C5C=C(C=C7)N(C8=CC9=C(C=C8)OC1=CC=CC=C19)C1=CC=CC2=C1C1=CC=CC=C1C21C2=CC=CC=C2C2=CC=CC=C12)C=CC1=CC=CC=C14

DOS

IR

Vibrations