Geometry & MOs

Info

ID:	415344
PubChem CID:	135088338
Reduced:	S2N4O5C12H22 (1)
Stoich.:	A2B4C5D12E22 (1)
Weight, g/mol:	385.222623
ΔH_f, kcal/mol:	-176.71
Dipole, Da:	8.14
IP(EA), eV:	-9.71(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-[(3R,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

CC1=C(C=NN1C)S(=O)(=O)N[C@H]2COC[C@H]2CS(=O)(=O)N(C)C

DOS

IR

Vibrations