Geometry & MOs

Info

ID:	192398
PubChem CID:	78264402
Reduced:	NOSC13H22 (1)
Stoich.:	ABCD13E22 (1)
Weight, g/mol:	462.14741
ΔH_f, kcal/mol:	-25.15
Dipole, Da:	3.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754751
Charge, e:	0

Chem-info

IUPAC name:

4-methoxy-N-[[5-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SCCC[NH2+]CC(C)O

DOS

IR

Vibrations