Geometry & MOs

Info

ID:	416980
PubChem CID:	135090952
Reduced:	NO3C10H13 (2)
Stoich.:	AB3C10D13 (2)
Weight, g/mol:	409.146013
ΔH_f, kcal/mol:	-224.53
Dipole, Da:	4.59
IP(EA), eV:	-9.19(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC(C)(C)NC(=O)COC1=CC=C(C=C1)CN2C[C@]3(C[C@]3(C2)C(=O)O)C(=O)O

DOS

IR

Vibrations