Geometry & MOs

Info

ID:	41836
PubChem CID:	8147219
Reduced:	OSN3C24H25 (1)
Stoich.:	ABC3D24E25 (1)
Weight, g/mol:	404.179659
ΔH_f, kcal/mol:	36.85
Dipole, Da:	7.69
IP(EA), eV:	-9.11(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-1-(4-oxo-1H-quinazolin-2-yl)ethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=O)C2=CC=CC=C2N1)N[C@@H](C3=CC=C(C=C3)C(C)C)C4=CC=CS4

DOS

IR

Vibrations