Geometry & MOs

Info

ID:	339139
PubChem CID:	127260518
Reduced:	O2N4C13H16 (1)
Stoich.:	A2B4C13D16 (1)
Weight, g/mol:	237.078979
ΔH_f, kcal/mol:	-23.66
Dipole, Da:	2.26
IP(EA), eV:	-8.47(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-cyano-3-methylphenyl) benzoate

Drug info:

PubChemData

Smile

CC1=C(C(N(C(=N1)N)C)N)OC(=O)C2=CC=CC=C2

DOS

IR

Vibrations