Geometry & MOs

Info

ID:	327028
PubChem CID:	126688889
Reduced:	SN5O5C11H13 (1)
Stoich.:	AB5C5D11E13 (1)
Weight, g/mol:	562.16166
ΔH_f, kcal/mol:	-106.04
Dipole, Da:	4.32
IP(EA), eV:	-9.86(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-cyanophenyl)-N-[3-[hydroxy(phenanthren-9-yl)methyl]phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@]4([C@@H](C4OS(=O)(=O)N)O3)O

DOS

IR

Vibrations