Geometry & MOs

Info

ID:	421728
PubChem CID:	135116508
Reduced:	ON3C22H27 (1)
Stoich.:	AB3C22D27 (1)
Weight, g/mol:	379.171834
ΔH_f, kcal/mol:	11.33
Dipole, Da:	4.61
IP(EA), eV:	-8.87(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-4-phenyl-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CC1=CC2(CCN(CC2)CC3=CN=C(N=C3)C4=CC=CC(=C4)C)OCC1

DOS

IR

Vibrations