Geometry & MOs

Info

ID:

434705

PubChem CID:

135175535

Reduced:

O6N7H37C43 (1)

Stoich.:

A6B7C37D43 (1)

Weight, g/mol:

519.178119

ΔHf, kcal/mol:

-6.67

Dipole, Da:

5.11

IP(EA), eV:

 -8.8(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1C2C(=O)C3=C(C2=O)C=C(C=C3)N4CC(C4)N5CC(C5)OC6=CC=C(C=C6)N7C=C(C(=N7)C8=CC=NC=C8)C9=CC1=C(C=C9)/C(=N/O)/CC1

DOS

IR

Vibrations