Geometry & MOs

Info

ID:	231728
PubChem CID:	87574527
Reduced:	KPC6O9H13 (1)
Stoich.:	ABC6D9E13 (1)
Weight, g/mol:	266.094294
ΔH_f, kcal/mol:	-489.75
Dipole, Da:	7.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754823
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(4a,11a-dihydrobenzo[c][1]benzoxepin-2-yl)prop-2-enoic acid

Drug info:

PubChemData

Smile

C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O.[K]

DOS

IR

Vibrations