Geometry & MOs

Info

ID:

180952

PubChem CID:

76710313

Reduced:

N11O14C111H135 (1)

Stoich.:

A11B14C111D135 (1)

Weight, g/mol:

393.116794

ΔHf, kcal/mol:

-482.31

Dipole, Da:

5.94

IP(EA), eV:

 -8.88(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-amino-3-(3,4-difluorophenyl)propan-2-yl]-4-chloro-5-(2-methylpyrazol-3-yl)-3H-pyrrole-2-carboxamide

Drug info:

PubChemData

Smile

CCC(=O)C(CC(C)C)NC(=O)CC(C(CC(C)C)CC(=O)C(CC1=CN(C=N1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)CCC(=O)C(C(C)C)NC(=O)C(C)CC(=O)C(CC5=CN(C6=CC=CC=C65)C(=O)OC(C)(C)C)NC(=O)C(CCC(=O)NC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)CC(=O)C(CC1=CC=CC=C1)NC(=O)CN1CCC(CC1)N)O

DOS

IR

Vibrations