Geometry & MOs

Info

ID:	242901
PubChem CID:	99213846
Reduced:	N3O3C20H29 (1)
Stoich.:	A3B3C20D29 (1)
Weight, g/mol:	393.162332
ΔH_f, kcal/mol:	-147.5
Dipole, Da:	7.96
IP(EA), eV:	-8.4(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,6S)-6-(1,3-benzothiazol-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](CN(C1)C[C@@H](C)NC(=O)C2=CC3=C(CCCC3=O)NC2=O)C

DOS

IR

Vibrations