Geometry & MOs

Info

ID:	228311
PubChem CID:	87563896
Reduced:	NOPCl4C9H12 (1)
Stoich.:	ABCD4E9F12 (1)
Weight, g/mol:	543.248169
ΔH_f, kcal/mol:	-125.96
Dipole, Da:	3.24
IP(EA), eV:	-10.24(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(2S)-1-[[4-(hydroxycarbamoyl)-6-[4-(2-pyridin-3-ylethynyl)phenyl]pyridin-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)C1=NC=CC(=C1)Cl.O=P(Cl)(Cl)Cl

DOS

IR

Vibrations