Geometry & MOs

Info

ID:	148331
PubChem CID:	53787993
Reduced:	NO5C14H18 (1)
Stoich.:	AB5C14D18 (1)
Weight, g/mol:	599.16164
ΔH_f, kcal/mol:	-164.8
Dipole, Da:	1.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764909
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[2-[3-(diaminomethylidene)-6-oxocyclohexa-1,4-dien-1-yl]oxy-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]pyridin-4-yl]oxyphenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

C1COCC[N+]1(C(CC2=CC=CC=C2)C(=O)O)OC=O

DOS

IR

Vibrations