Geometry & MOs

Info

ID:	142044
PubChem CID:	52971480
Reduced:	SN2O2H21C23 (1)
Stoich.:	AB2C2D21E23 (1)
Weight, g/mol:	394.164105
ΔH_f, kcal/mol:	-2.12
Dipole, Da:	3.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.292410
Charge, e:	0

Chem-info

IUPAC name:

(3E)-1-(2-methoxyphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)-4aH-quinazolin-4-ylidene]urea

Drug info:

PubChemData

Smile

C1CC2=C(NC(=O)[N+](=C2C1)CC3=CC=CO3)SCC4=CC=CC5=CC=CC=C54

DOS

IR

Vibrations