Geometry & MOs

Info

ID:	378865
PubChem CID:	134224967
Reduced:	O2N9C34H67 (1)
Stoich.:	A2B9C34D67 (1)
Weight, g/mol:	374.11611
ΔH_f, kcal/mol:	-52.44
Dipole, Da:	1.75
IP(EA), eV:	-8.5(0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetamide

Drug info:

PubChemData

Smile

CC1(CC(CC(N1OC)(C)C)N(C)CCCCCCN(C2CC(N(C(C2)(C)C)OC)(C)C)C3=NC(=NC(=N3)N(C)C)N(C)C)C

DOS

IR

Vibrations