Geometry & MOs

Info

ID:	13611
PubChem CID:	395937
Reduced:	NO5H13C17 (1)
Stoich.:	AB5C13D17 (1)
Weight, g/mol:	311.079373
ΔH_f, kcal/mol:	-108.31
Dipole, Da:	7.4
IP(EA), eV:	-9.31(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-cyanobenzoyl)-4,5-dimethoxybenzoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)C(=O)C2=CC=C(C=C2)C#N)C(=O)O)OC

DOS

IR

Vibrations