Geometry & MOs

Info

ID:	423227
PubChem CID:	135119141
Reduced:	NO2C11H13 (2)
Stoich.:	AB2C11D13 (2)
Weight, g/mol:	261.184112
ΔH_f, kcal/mol:	-69.68
Dipole, Da:	5.13
IP(EA), eV:	-8.72(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C(=O)N1C[C@@H]2COC[C@H](C1)N(C2=O)C)OC3=CC=CC4=CC=CC=C43

DOS

IR

Vibrations