Geometry & MOs

Info

ID:

309756

PubChem CID:

126557297

Reduced:

FN5C33H34 (1)

Stoich.:

AB5C33D34 (1)

Weight, g/mol:

577.193473

ΔHf, kcal/mol:

144.14

Dipole, Da:

5.15

IP(EA), eV:

 -8.16(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(Z)-2-[3-[(4S,5S)-2-amino-4,5-dimethyl-7-[4-(trifluoromethyl)piperidine-1-carbonyl]-6,7-dihydro-5H-1,3-thiazepin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C/C=C(\C=C(/C=C)\NC(=C)C(C)C)/C1=CC\2=C(NN/C2=C\3/C=C(C(=N3)C)/C(=C\C=C)/C4=CC=CC=C4F)N=C1

DOS

IR

Vibrations