Geometry & MOs

Info

ID:	414266
PubChem CID:	135087222
Reduced:	ClN2O3H21C22 (1)
Stoich.:	AB2C3D21E22 (1)
Weight, g/mol:	323.199762
ΔH_f, kcal/mol:	-65.08
Dipole, Da:	3.82
IP(EA), eV:	-9.31(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-4-ethyl-2-(6-phenylpyridazin-3-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)N[C@@H]2COC[C@H]2CC3=CC=NC4=CC=CC=C34)Cl

DOS

IR

Vibrations