Geometry & MOs

Info

ID:	405319
PubChem CID:	135073472
Reduced:	NO2H21C22 (1)
Stoich.:	AB2C21D22 (1)
Weight, g/mol:	252.064726
ΔH_f, kcal/mol:	-27.97
Dipole, Da:	4.36
IP(EA), eV:	-8.55(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-nitrophenyl)-1,2,4-benzotriazine

Drug info:

PubChemData

Smile

CC1(CCC2=C(C1=O)C=CC(=N2)C3=CC4=C(C=C3)C=C(C=C4)OC)C

DOS

IR

Vibrations