Geometry & MOs

Info

ID:	293398
PubChem CID:	117387001
Reduced:	ClNO3C12H12 (1)
Stoich.:	ABC3D12E12 (1)
Weight, g/mol:	253.061804
ΔH_f, kcal/mol:	-97.99
Dipole, Da:	2.26
IP(EA), eV:	-8.64(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-amino-1H-pyrazol-4-yl)-5-chloro-2-methoxy-4-methylphenol

Drug info:

PubChemData

Smile

C1COC2=C(C3=C(C(=C21)C(=O)CN)OCC3)Cl

DOS

IR

Vibrations