Geometry & MOs

Info

ID:

309763

PubChem CID:

126557748

Reduced:

SO3N7C20H21 (1)

Stoich.:

AB3C7D20E21 (1)

Weight, g/mol:

511.185353

ΔHf, kcal/mol:

6.2

Dipole, Da:

6.22

IP(EA), eV:

 -8.3(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCN(C1)C2=C(C=C3C(=C2)N=C(O3)NCCO)NC(=O)C4=CSC(=N4)C5=CNN=C5

DOS

IR

Vibrations