Geometry & MOs

Info

ID:	418728
PubChem CID:	135106649
Reduced:	SO2N3C20H27 (1)
Stoich.:	AB2C3D20E27 (1)
Weight, g/mol:	383.220892
ΔH_f, kcal/mol:	-52.74
Dipole, Da:	5.35
IP(EA), eV:	-8.72(-0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-oxobutyl]quinazolin-4-one

Drug info:

PubChemData

Smile

CN1C=CN=C1C(C2CCN(CC2)C(=O)CCSCC3=CC=CC=C3)O

DOS

IR

Vibrations