Geometry & MOs

Info

ID:

447757

PubChem CID:

135285380

Reduced:

ClO2N4H21C23 (1)

Stoich.:

AB2C4D21E23 (1)

Weight, g/mol:

459.142819

ΔHf, kcal/mol:

16.88

Dipole, Da:

5.98

IP(EA), eV:

 -9.31(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,5S,6S)-5-[5-[(Z)-2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-2-fluoroethenyl]-2-fluorophenyl]-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

Drug info:

PubChemData

Smile

CC1=C(C(=C(C=C1)C(=O)N2CC(C2)C3=CC=C(C=C3)C#N)C)C4=C(NC(=N4)CO)Cl

DOS

IR

Vibrations