Geometry & MOs

Info

ID:

327120

PubChem CID:

126689036

Reduced:

ON2H9C10 (2)

Stoich.:

AB2C9D10 (2)

Weight, g/mol:

741.272037

ΔHf, kcal/mol:

78.58

Dipole, Da:

6.73

IP(EA), eV:

 -8.6(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (NE)-N-[amino-[3-[5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropyl-1-pyridin-3-ylpropyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]carbamate

Drug info:

PubChemData

Smile

CNCCNC1=C2C=C(C=CC2=NC3=C1C=CC4=CC=CC=C43)[N+](=O)[O-]

DOS

IR

Vibrations