Geometry & MOs

Info

ID:	378659
PubChem CID:	134224753
Reduced:	NH21C29 (1)
Stoich.:	AB21C29 (1)
Weight, g/mol:	322.141638
ΔH_f, kcal/mol:	98.61
Dipole, Da:	1.98
IP(EA), eV:	-7.98(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-(dihydroxymethyl)-3-hydroxy-7-methyl-7-phenylmethoxyoct-5-ynoic acid

Drug info:

PubChemData

Smile

CC1(C2=C(C=C3C4=CC=CC=C4NC3=C2)C5=C1C6=CC=CC=C6C7=CC=CC=C75)C

DOS

IR

Vibrations