Geometry & MOs

Info

ID:	49946
PubChem CID:	11538279
Reduced:	ClON6C19H23 (1)
Stoich.:	ABC6D19E23 (1)
Weight, g/mol:	387.083076
ΔH_f, kcal/mol:	16.0
Dipole, Da:	4.86
IP(EA), eV:	-8.9(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-methoxy-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]chromen-2-one

Drug info:

PubChemData

Smile

CCN1C2=C(NC1=O)N=CN=C2N3CCC(CC3)(CN)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations