Geometry & MOs

Info

ID:	148846
PubChem CID:	53788515
Reduced:	SN9O9C29H45 (1)
Stoich.:	AB9C9D29E45 (1)
Weight, g/mol:	386.053271
ΔH_f, kcal/mol:	-317.66
Dipole, Da:	5.37
IP(EA), eV:	-8.87(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pent-2-enoic acid

Drug info:

PubChemData

Smile

COCCN(C(C(=O)O)S(=O)(=O)C1=CC(=C2C=C(C=CC2=C1)OC)OC)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N

DOS

IR

Vibrations