Geometry & MOs

Info

ID:

326670

PubChem CID:

126687973

Reduced:

N8O12C51H78 (1)

Stoich.:

A8B12C51D78 (1)

Weight, g/mol:

506.12019

ΔHf, kcal/mol:

-557.05

Dipole, Da:

7.4

IP(EA), eV:

 -9.2(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[1,3-benzodioxol-4-yl(hydroxy)methyl]phenyl]-2-(3-cyanophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H]1C2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C[C@H](NC(=O)[C@@H](NC1=O)C)C(=O)NCC(C(=O)NC)O)O

DOS

IR

Vibrations