Geometry & MOs

Info

ID:	439746
PubChem CID:	135229566
Reduced:	NOPC8H13 (1)
Stoich.:	ABCD8E13 (1)
Weight, g/mol:	589.265751
ΔH_f, kcal/mol:	-44.33
Dipole, Da:	7.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.944385
Charge, e:	0

Chem-info

IUPAC name:

2-[(3R)-3-[3-[[[3-(2-methylpyridin-4-yl)-3a,4-dihydro-1H-indazol-5-yl]amino]methoxy]prop-1-en-2-yl]pyrrolidin-1-yl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]ethanethione

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1)[P+](C)(C)O

DOS

IR

Vibrations