Geometry & MOs

Info

ID:	30119
PubChem CID:	840074
Reduced:	SN2O2C12H12 (1)
Stoich.:	AB2C2D12E12 (1)
Weight, g/mol:	281.020333
ΔH_f, kcal/mol:	-28.4
Dipole, Da:	4.81
IP(EA), eV:	-8.88(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)/C=C/2\C(=O)NC(=S)N2)OC

DOS

IR

Vibrations