Geometry & MOs

Info

ID:	17269
PubChem CID:	490979
Reduced:	N4O6H28C31 (1)
Stoich.:	A4B6C28D31 (1)
Weight, g/mol:	552.200885
ΔH_f, kcal/mol:	-154.7
Dipole, Da:	3.04
IP(EA), eV:	-8.75(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[[(S)-carboxy-(5-hydroxy-1H-indol-3-yl)methyl]carbamoyl]-1-cyclohexylbenzimidazol-2-yl]benzoic acid

Drug info:

PubChemData

Smile

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](C4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CC=C(C=C6)C(=O)O

DOS

IR

Vibrations