Geometry & MOs

Info

ID:	123477
PubChem CID:	50849669
Reduced:	BrNO2C17H18 (1)
Stoich.:	ABC2D17E18 (1)
Weight, g/mol:	386.00145
ΔH_f, kcal/mol:	-42.97
Dipole, Da:	5.07
IP(EA), eV:	-9.28(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-6-(7-bromo-5-methoxy-3H-1,3-benzoxazol-2-ylidene)-4-(1,2,4-triazol-4-yl)cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)C2=CC=C(O2)C3=CC=CC=C3Br

DOS

IR

Vibrations