Geometry & MOs

Info

ID:

321331

PubChem CID:

126665815

Reduced:

O3F4N6H36C40 (1)

Stoich.:

A3B4C6D36E40 (1)

Weight, g/mol:

699.267997

ΔHf, kcal/mol:

-129.74

Dipole, Da:

9.26

IP(EA), eV:

 -8.48(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[[3-[4-[[2-fluoro-5-[(S)-hydroxy-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)CN2C=CC3=C(C2=N)C=C(C=C3)N4C(=CC(=N4)C(F)(F)F)C(=O)NC5=C(C=CC(=C5)C(C6=CC=CC=C6)NCC7CC7)F)OC

DOS

IR

Vibrations