Geometry & MOs

Info

ID:

327303

PubChem CID:

126689459

Reduced:

SN3O4C6H10 (1)

Stoich.:

AB3C4D6E10 (1)

Weight, g/mol:

678.257766

ΔHf, kcal/mol:

-54.21

Dipole, Da:

1.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.782809

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[[3-[5-[[5-[[3-[2-(aminomethyl)cyclopropyl]-5-cyanophenyl]-hydroxymethyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

Drug info:

PubChemData

Smile

CC(CCN=[N+]=[N-])(C(=O)[O-])S(=O)(=O)C

DOS

IR

Vibrations