Geometry & MOs

Info

ID:	38478
PubChem CID:	8127523
Reduced:	OS2N5C19H20 (1)
Stoich.:	AB2C5D19E20 (1)
Weight, g/mol:	392.184841
ΔH_f, kcal/mol:	57.56
Dipole, Da:	17.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756215
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]methyl]-4-oxoquinazolin-3-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=O)N2C(=N1)SC(=N2)C[NH+]3CCC(CC3)C4=NC5=CC=CC=C5S4

DOS

IR

Vibrations