Geometry & MOs

Info

ID:	241006
PubChem CID:	93621098
Reduced:	NSO4C14H19 (1)
Stoich.:	ABC4D14E19 (1)
Weight, g/mol:	344.182396
ΔH_f, kcal/mol:	-163.03
Dipole, Da:	5.97
IP(EA), eV:	-9.75(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC[C@H]2CCCO2)S(=O)(=O)C

DOS

IR

Vibrations