Geometry & MOs

Info

ID:	325535
PubChem CID:	126683823
Reduced:	O3N9C24H31 (1)
Stoich.:	A3B9C24D31 (1)
Weight, g/mol:	256.064806
ΔH_f, kcal/mol:	24.23
Dipole, Da:	6.68
IP(EA), eV:	-9.43(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-cyano-3-fluorophenyl)-phenylcarbamic acid

Drug info:

PubChemData

Smile

C[C@@H](C1CC1)NC(=O)C2=NC(=NC(=N2)OC[C@H]3CC3C#N)N4CCC(CC4)COC5=CN=CN=C5N

DOS

IR

Vibrations