Geometry & MOs

Info

ID:	237650
PubChem CID:	92720170
Reduced:	NO3C13H17 (2)
Stoich.:	AB3C13D17 (2)
Weight, g/mol:	473.165224
ΔH_f, kcal/mol:	-239.78
Dipole, Da:	1.03
IP(EA), eV:	-8.5(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(1-adamantylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CCC[C@@H](C1=CC=CC=C1)NC(=O)COC(=O)C2=CC(=C(C=C2NC(=O)C(C)(C)C)OC)OC

DOS

IR

Vibrations