Geometry & MOs

Info

ID:

327156

PubChem CID:

126689118

Reduced:

NOSC30H45 (2)

Stoich.:

ABCD30E45 (2)

Weight, g/mol:

793.303337

ΔHf, kcal/mol:

-146.97

Dipole, Da:

1.0

IP(EA), eV:

 -7.88(-1.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (NE)-N-[amino-[3-[5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylidene]carbamate

Drug info:

PubChemData

Smile

CCCCCCCCCCC(CCCCCCCC)CN1C2=C(/C(=C\3/C4=C(C5=CC=CC=C5S4)N(C3=O)CC(CCCCCCCC)CCCCCCCCCC)/C1=O)SC6=CC=CC=C62

DOS

IR

Vibrations