Geometry & MOs

Info

ID:	79925
PubChem CID:	49831413
Reduced:	NO2S2C13H26 (1)
Stoich.:	AB2C2D13E26 (1)
Weight, g/mol:	213.071368
ΔH_f, kcal/mol:	-87.94
Dipole, Da:	2.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751687
Charge, e:	0

Chem-info

IUPAC name:

3-amino-4,4-difluoro-5-phenyl-1H-pyrazol-5-ol

Drug info:

PubChemData

Smile

C[N+](C)(C)CCOC(=O)CCCC[C@@H]1CCSS1

DOS

IR

Vibrations