Geometry & MOs

Info

ID:	177057
PubChem CID:	76131330
Reduced:	O4C19H19 (1)
Stoich.:	A4B19C19 (1)
Weight, g/mol:	312.136159
ΔH_f, kcal/mol:	-81.23
Dipole, Da:	16.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.844547
Charge, e:	0

Chem-info

IUPAC name:

3-(4-hydroxy-3,5-dimethyl-3,4-dihydro-2H-chromen-6-yl)-5-methylbenzoic acid

Drug info:

PubChemData

Smile

CC1COC2=C(C1O)C(=C(C=C2)C3=CC(=CC(=C3)C)C(=O)[O-])C

DOS

IR

Vibrations