Geometry & MOs

Info

ID:	62272
PubChem CID:	26718831
Reduced:	SN2O4H16C19 (1)
Stoich.:	AB2C4D16E19 (1)
Weight, g/mol:	315.133139
ΔH_f, kcal/mol:	-58.58
Dipole, Da:	2.75
IP(EA), eV:	-8.89(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

azepan-1-yl-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC=C(C=C3)OCC4=CSC=N4

DOS

IR

Vibrations