Geometry & MOs

Info

ID:	41864
PubChem CID:	8147378
Reduced:	S2N3O3C20H21 (1)
Stoich.:	A2B3C3D20E21 (1)
Weight, g/mol:	351.182101
ΔH_f, kcal/mol:	-56.38
Dipole, Da:	5.7
IP(EA), eV:	-9.07(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(1S)-1-(4-oxo-1H-quinazolin-2-yl)ethyl]azanium

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)CN3CCC4=C([C@@H]3C5CC5)C=CS4)C(=O)OC

DOS

IR

Vibrations