Geometry & MOs

Info

ID:	186541
PubChem CID:	77443884
Reduced:	O2N8C21H27 (1)
Stoich.:	A2B8C21D27 (1)
Weight, g/mol:	326.128487
ΔH_f, kcal/mol:	0.73
Dipole, Da:	4.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.833269
Charge, e:	0

Chem-info

IUPAC name:

[3-chloro-1-(5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl)propyl] benzoate

Drug info:

PubChemData

Smile

CC[N+]1=C(N=C2C1C(=O)N(C(=O)N2C)CC3=NC4=CC=CC=C4C(=N3)C)NCC(C)N

DOS

IR

Vibrations