Geometry & MOs

Info

ID:	132906
PubChem CID:	51444465
Reduced:	O2N4C15H22 (1)
Stoich.:	A2B4C15D22 (1)
Weight, g/mol:	452.97585
ΔH_f, kcal/mol:	-50.36
Dipole, Da:	2.81
IP(EA), eV:	-9.23(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

(4-bromo-5-nitropyrazol-3-ylidene)-[[4-[4-(difluoromethoxy)phenyl]pyrimidin-2-yl]amino]methanolate

Drug info:

PubChemData

Smile

CC1=C(C(=O)N2C(=N1)N=C(N2)CC3CCCCC3)CCO

DOS

IR

Vibrations