Geometry & MOs

Info

ID:	313880
PubChem CID:	126618442
Reduced:	N2O6C17H22 (1)
Stoich.:	A2B6C17D22 (1)
Weight, g/mol:	496.155826
ΔH_f, kcal/mol:	-127.36
Dipole, Da:	8.23
IP(EA), eV:	-8.38(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[3-[[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CN(C)/C=C/C1=C(C=CC(=C1)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OC)[N+](=O)[O-]

DOS

IR

Vibrations