Geometry & MOs

Info

ID:	415381
PubChem CID:	135088375
Reduced:	N2O2C21H32 (1)
Stoich.:	A2B2C21D32 (1)
Weight, g/mol:	385.222623
ΔH_f, kcal/mol:	-63.1
Dipole, Da:	4.56
IP(EA), eV:	-8.61(0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CN1CCC[C@]2([C@H]1CN(CC2)CC3=CC(=C(C=C3)OC)CC=C)CO

DOS

IR

Vibrations