Geometry & MOs

Info

ID:

311223

PubChem CID:

126589947

Reduced:

SN4H32C45 (1)

Stoich.:

AB4C32D45 (1)

Weight, g/mol:

440.188863

ΔHf, kcal/mol:

215.79

Dipole, Da:

2.92

IP(EA), eV:

 -8.28(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[(6S)-4-methyl-4,6-dihydropyrido[2,1-a]isoindol-6-yl]-20-oxa-8-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),4,6,11,14,16,18-octaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2NC(NC(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)N5C6=CC=CC=C6C7=C5C8=C(C=C7)C9=CC=CC=C9C1=CC=CC=C1S8

DOS

IR

Vibrations