Geometry & MOs

Info

ID:	61171
PubChem CID:	26706597
Reduced:	ClN2O3C21H21 (1)
Stoich.:	AB2C3D21E21 (1)
Weight, g/mol:	440.199445
ΔH_f, kcal/mol:	-87.84
Dipole, Da:	3.68
IP(EA), eV:	-8.98(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-butan-2-yl]-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide

Drug info:

PubChemData

Smile

CC[C@H](C)NC(=O)C1=CC=CC=C1NC(=O)C2=C(C3=C(O2)C=CC(=C3)Cl)C

DOS

IR

Vibrations