Geometry & MOs

Info

ID:	38056
PubChem CID:	8026677
Reduced:	O3N5C23H28 (1)
Stoich.:	A3B5C23D28 (1)
Weight, g/mol:	421.21139
ΔH_f, kcal/mol:	-56.81
Dipole, Da:	10.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765033
Charge, e:	0

Chem-info

IUPAC name:

(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[methyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]propanamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)NC(=O)CNC(=O)[C@@H](C)[NH+](C)CC2=NC(=O)C3=CC=CC=C3N2

DOS

IR

Vibrations