Geometry & MOs

Info

ID:

434812

PubChem CID:

135175752

Reduced:

S2F3N7O13C64H70 (1)

Stoich.:

A2B3C7D13E64F70 (1)

Weight, g/mol:

505.162469

ΔHf, kcal/mol:

-522.09

Dipole, Da:

4.96

IP(EA), eV:

 -8.82(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[(2S)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4=O)O)OCCOCCOCCOCCOCCOC6=CC=C(C=C6)C7=CC8=C(NC=C8C(=O)C9=C(C=CC(=C9F)NS(=O)(=O)N1CC[C@H](C1)F)F)N=C7

DOS

IR

Vibrations