Geometry & MOs

Info

ID:	194921
PubChem CID:	78609765
Reduced:	O3N5C20H26 (1)
Stoich.:	A3B5C20D26 (1)
Weight, g/mol:	383.19574
ΔH_f, kcal/mol:	-25.06
Dipole, Da:	7.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.182497
Charge, e:	0

Chem-info

IUPAC name:

N-(1-cyano-1-cyclopropylethyl)-2-[2-methoxyethyl-[(4-oxo-4aH-quinazolin-2-yl)methyl]amino]acetamide

Drug info:

PubChemData

Smile

CC(C#N)(C1CC1)NC(=O)C[NH+](CCOC)CC2=NC(=O)C3C=CC=CC3=N2

DOS

IR

Vibrations