Geometry & MOs

Info

ID:	444866
PubChem CID:	135263781
Reduced:	SC4O5H8 (1)
Stoich.:	AB4C5D8 (1)
Weight, g/mol:	453.184112
ΔH_f, kcal/mol:	-226.92
Dipole, Da:	5.27
IP(EA), eV:	-8.97(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

13,13-dimethyl-17-(3-pyridin-2-ylphenoxy)-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

Drug info:

PubChemData

Smile

C(C(CSOC(=O)O)O)O

DOS

IR

Vibrations