Geometry & MOs

Info

ID:	295123
PubChem CID:	117517995
Reduced:	BrNO3C16H18 (1)
Stoich.:	ABC3D16E18 (1)
Weight, g/mol:	351.04048
ΔH_f, kcal/mol:	-89.0
Dipole, Da:	6.13
IP(EA), eV:	-8.83(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-bromo-4-(thian-4-yl)phenyl]-2-methylpyrazol-3-amine

Drug info:

PubChemData

Smile

CC1(COC2=C(C=C(C(=C2)C3(CCC3)N=C=O)Br)OC1)C

DOS

IR

Vibrations