Geometry & MOs

Info

ID:	181562
PubChem CID:	76760791
Reduced:	ClFON5C24H31 (1)
Stoich.:	ABCD5E24F31 (1)
Weight, g/mol:	593.347824
ΔH_f, kcal/mol:	-62.44
Dipole, Da:	2.38
IP(EA), eV:	-8.82(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[5-[[[2-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

Drug info:

PubChemData

Smile

C1C2CC3CC(C2)(CC1C3NCCO)CNC4=NC(=NC=C4F)NCC5=CC=CC=C5Cl

DOS

IR

Vibrations