Geometry & MOs

Info

ID:	237258
PubChem CID:	92718043
Reduced:	BrN2O4C16H21 (1)
Stoich.:	AB2C4D16E21 (1)
Weight, g/mol:	428.199445
ΔH_f, kcal/mol:	-164.78
Dipole, Da:	2.26
IP(EA), eV:	-9.91(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(1-adamantylcarbamoyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NCC(C)C)OC(=O)CNC(=O)C1=CC(=CC=C1)Br

DOS

IR

Vibrations