Geometry & MOs

Info

ID:	221217
PubChem CID:	85261530
Reduced:	ClSN2O3C9H18 (2)
Stoich.:	ABC2D3E9F18 (2)
Weight, g/mol:	539.180484
ΔH_f, kcal/mol:	-321.21
Dipole, Da:	30.86
IP(EA), eV:	-7.8(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-[[4-[(3-nitrophenyl)methylcarbamoyl]-N-prop-2-ynylanilino]methyl]-4-oxo-6H-quinazolin-2-yl]methyl acetate

Drug info:

PubChemData

Smile

CC(C)C(C(=O)NC(CSSCC(C(=O)OC)NC(=O)C(C(C)C)[NH3+])C(=O)OC)[NH3+].[Cl-].[Cl-]

DOS

IR

Vibrations