Geometry & MOs

Info

ID:	140029
PubChem CID:	52634016
Reduced:	BrN2O2C18H28 (1)
Stoich.:	AB2C2D18E28 (1)
Weight, g/mol:	430.149718
ΔH_f, kcal/mol:	-60.9
Dipole, Da:	2.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.818653
Charge, e:	0

Chem-info

IUPAC name:

N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

Drug info:

PubChemData

Smile

CCC[NH+](CC(=O)N1CCO[C@@H](C1)C)[C@@H](C)C2=CC=CC=C2Br

DOS

IR

Vibrations