Geometry & MOs

Info

ID:	448401
PubChem CID:	135290649
Reduced:	ClOSN8C29H29 (1)
Stoich.:	ABCD8E29F29 (1)
Weight, g/mol:	386.155432
ΔH_f, kcal/mol:	144.22
Dipole, Da:	3.98
IP(EA), eV:	-8.73(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,6-difluoro-4-[2-[8-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]benzaldehyde

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)N4CCN(CC4)C)C5=CC=C(C=C5)Cl)C#CC6=CN=CN6C

DOS

IR

Vibrations