Geometry & MOs

Info

ID:	423193
PubChem CID:	135119073
Reduced:	O2N3C14H17 (2)
Stoich.:	A2B3C14D17 (2)
Weight, g/mol:	303.183444
ΔH_f, kcal/mol:	-124.0
Dipole, Da:	6.75
IP(EA), eV:	-8.53(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCN1)CC2=CC=CC=C2)C)CC3=CNC4=CC=CC=C43

DOS

IR

Vibrations