Geometry & MOs

Info

ID:	180223
PubChem CID:	76601941
Reduced:	O3N4C10H16 (1)
Stoich.:	A3B4C10D16 (1)
Weight, g/mol:	390.137115
ΔH_f, kcal/mol:	-94.05
Dipole, Da:	3.67
IP(EA), eV:	-10.38(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butan-2-yl-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]propanamide

Drug info:

PubChemData

Smile

CC1C(C(OC1CO)N2C=NC(=N2)C(=O)N)C

DOS

IR

Vibrations