Geometry & MOs

Info

ID:	423222
PubChem CID:	135119135
Reduced:	N2O3F4H18C19 (1)
Stoich.:	A2B3C4D18E19 (1)
Weight, g/mol:	365.156184
ΔH_f, kcal/mol:	-279.38
Dipole, Da:	5.53
IP(EA), eV:	-10.01(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-2-(2-methylthieno[3,2-d]pyrimidin-4-yl)-4-phenyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

C1[C@H]([C@H](CO1)NC(=O)C2=CC=CC=C2OC(C(F)F)(F)F)CC3=CC=NC=C3

DOS

IR

Vibrations