Geometry & MOs

Info

ID:	196554
PubChem CID:	78847160
Reduced:	BrN2O3C20H25 (1)
Stoich.:	AB2C3D20E25 (1)
Weight, g/mol:	400.130218
ΔH_f, kcal/mol:	-102.34
Dipole, Da:	4.37
IP(EA), eV:	-9.21(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-(methoxymethyl)furan-2-carboxamide

Drug info:

PubChemData

Smile

C1CC(OC1)C(=O)N2CCN(CC2)C(=O)C3(CCC3)C4=CC=C(C=C4)Br

DOS

IR

Vibrations