Geometry & MOs

Info

ID:	423856
PubChem CID:	135120510
Reduced:	SO2N4C19H24 (1)
Stoich.:	AB2C4D19E24 (1)
Weight, g/mol:	305.173942
ΔH_f, kcal/mol:	-33.11
Dipole, Da:	5.63
IP(EA), eV:	-8.59(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCSC1=NC=C(C=N1)CN2CC[C@H]([C@@H](C2)O)NC(=O)C3=CC=CC=C3

DOS

IR

Vibrations