Geometry & MOs

Info

ID:	39923
PubChem CID:	8143216
Reduced:	O3N5C22H30 (1)
Stoich.:	A3B5C22D30 (1)
Weight, g/mol:	411.22704
ΔH_f, kcal/mol:	-45.95
Dipole, Da:	5.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761947
Charge, e:	0

Chem-info

IUPAC name:

N-(1-cyanocyclohexyl)-2-[2-methoxyethyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]-N-methylacetamide

Drug info:

PubChemData

Smile

CN(C(=O)C[NH+](CCOC)CC1=NC(=O)C2=CC=CC=C2N1)C3(CCCCC3)C#N

DOS

IR

Vibrations