Geometry & MOs

Info

ID:	140584
PubChem CID:	52723404
Reduced:	BrON3C22H25 (1)
Stoich.:	ABC3D22E25 (1)
Weight, g/mol:	361.142641
ΔH_f, kcal/mol:	9.9
Dipole, Da:	4.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.924243
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-methyl-1-oxo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-4H-isochromene-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C2=CC=CC=C2N1CC(=O)NC3=CC=CC=C3C[NH+]4CCCC4)Br

DOS

IR

Vibrations