Geometry & MOs

Info

ID:	337208
PubChem CID:	127256773
Reduced:	INO3C23H26 (1)
Stoich.:	ABC3D23E26 (1)
Weight, g/mol:	384.193674
ΔH_f, kcal/mol:	-33.12
Dipole, Da:	10.34
IP(EA), eV:	-7.26(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-ethyl-6-(5-hydroxyheptan-3-yloxycarbonyl)phenyl]benzoic acid

Drug info:

PubChemData

Smile

C[N+]1(C/C(=C\C2=CC=C(C=C2)OC)/C(=O)/C(=C/C3=CC=C(C=C3)OC)/C1)C.[I-]

DOS

IR

Vibrations