Geometry & MOs

Info

ID:	62844
PubChem CID:	26737231
Reduced:	N3O7H14C15 (1)
Stoich.:	A3B7C14D15 (1)
Weight, g/mol:	380.134536
ΔH_f, kcal/mol:	-69.48
Dipole, Da:	38.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.777426
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)/C=C/C2=C(C(=O)N=C(N2)[O-])[N+](=O)[O-]

DOS

IR

Vibrations