Geometry & MOs

Info

ID:	41876
PubChem CID:	8147596
Reduced:	SN2O5C19H24 (1)
Stoich.:	AB2C5D19E24 (1)
Weight, g/mol:	378.254538
ΔH_f, kcal/mol:	-224.92
Dipole, Da:	5.35
IP(EA), eV:	-9.01(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-(4-oxo-1H-quinazolin-2-yl)ethyl]azanium

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C=C(S1)NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)C

DOS

IR

Vibrations