Geometry & MOs

Info

ID:	41922
PubChem CID:	8147840
Reduced:	NO4H16C19 (1)
Stoich.:	AB4C16D19 (1)
Weight, g/mol:	323.115758
ΔH_f, kcal/mol:	-67.58
Dipole, Da:	3.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.244335
Charge, e:	0

Chem-info

IUPAC name:

3-(3H-1,3-benzoxazol-2-ylidene)-4-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)butanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C2NC3=CC=CC=C3O2)CC(=O)[O-])C=C(C1=O)C

DOS

IR

Vibrations