Geometry & MOs

Info

ID:

435126

PubChem CID:

135181302

Reduced:

N2H50C73 (1)

Stoich.:

A2B50C73 (1)

Weight, g/mol:

704.088624

ΔHf, kcal/mol:

297.94

Dipole, Da:

2.42

IP(EA), eV:

 -8.1(-0.58)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[3-[[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylcyclohexa-2,4-diene-1-carbonyl]amino]azetidin-1-yl]sulfonylcarbamate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC2=CC=CC=C2C3=C(C=C(C=C3)N(C4=CC=C(C=C4)C5=CC=CC6=CC=CC=C65)C7=CC8=C(C=C7)C9(C1=CC=CC=C18)C1=CC=CC=C1N1C2=CC=CC=C2C2=C1C9=CC=C2)CC1=CC=CC=C1

DOS

IR

Vibrations