Geometry & MOs

Info

ID:	165695
PubChem CID:	74584885
Reduced:	N2O3C27H39 (1)
Stoich.:	A2B3C27D39 (1)
Weight, g/mol:	462.202896
ΔH_f, kcal/mol:	-90.4
Dipole, Da:	7.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.125653
Charge, e:	-1

Chem-info

IUPAC name:

2-[[2-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)-3-phenylpropanoyl]amino]-3-phenylpropanoate

Drug info:

PubChemData

Smile

CC12CCCC3(C1CC4C(C2)OC(=O)C4CNC5CC[NH+](CC5)CC6=CC=CC=C6)CO3

DOS

IR

Vibrations