Geometry & MOs

Info

ID:	423607
PubChem CID:	135119837
Reduced:	N3O5C21H29 (1)
Stoich.:	A3B5C21D29 (1)
Weight, g/mol:	311.14522
ΔH_f, kcal/mol:	-192.35
Dipole, Da:	7.01
IP(EA), eV:	-8.51(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-2-[(2-chloro-3-fluorophenyl)methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)CCOC23CCN(CC3)C(=O)[C@@H]4CCCN4C(=O)N)OC

DOS

IR

Vibrations