Geometry & MOs

Info

ID:	137541
PubChem CID:	52223571
Reduced:	OSN3C16H26 (1)
Stoich.:	ABC3D16E26 (1)
Weight, g/mol:	370.142976
ΔH_f, kcal/mol:	-25.99
Dipole, Da:	10.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755988
Charge, e:	0

Chem-info

IUPAC name:

4-cyano-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]benzamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](C[NH+](C1)CC2=CSC(=N2)NC(=O)C3CCC3)C

DOS

IR

Vibrations