Geometry & MOs

Info

ID:

425412

PubChem CID:

135126216

Reduced:

SN3O3C18H21 (1)

Stoich.:

AB3C3D18E21 (1)

Weight, g/mol:

449.127501

ΔHf, kcal/mol:

-40.99

Dipole, Da:

6.67

IP(EA), eV:

 -8.78(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydro-1H-furo[3,4-d]pyrimidin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC(=NNC2=CC=C(C=C2)S(=O)(=O)N3CCCC3)C=C(C1=O)C

DOS

IR

Vibrations