Geometry & MOs

Info

ID:	321210
PubChem CID:	126665301
Reduced:	ClON8C20H23 (1)
Stoich.:	ABC8D20E23 (1)
Weight, g/mol:	437.173086
ΔH_f, kcal/mol:	65.98
Dipole, Da:	4.02
IP(EA), eV:	-8.38(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone

Drug info:

PubChemData

Smile

COC1=NC=C(C=C1)N2C=C(C=N2)NC3=NC=C(C(=N3)NC4CC5CNCC5C4)Cl

DOS

IR

Vibrations