Geometry & MOs

Info

ID:

173542

PubChem CID:

75650688

Reduced:

SN3O4C21H24 (1)

Stoich.:

AB3C4D21E24 (1)

Weight, g/mol:

428.197417

ΔHf, kcal/mol:

-80.92

Dipole, Da:

4.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.763022

Charge, e:

 1

Chem-info

IUPAC name:

N-(3-methylbutyl)-2-[(19-oxo-1-aza-11-azoniapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl)oxy]propanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)CSC2NC(C(C(=O)N2)CC3=CC=C(C=C3)OC)[O-]

DOS

IR

Vibrations