Geometry & MOs

Info

ID:	133906
PubChem CID:	51612521
Reduced:	NO5C21H31 (1)
Stoich.:	AB5C21D31 (1)
Weight, g/mol:	434.246396
ΔH_f, kcal/mol:	-223.83
Dipole, Da:	6.87
IP(EA), eV:	-8.74(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(cyclohexylcarbamoyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)C(=O)O[C@H](C)C(=O)NC2CCCCC2)OCC

DOS

IR

Vibrations