Geometry & MOs

Info

ID:

81840

PubChem CID:

49855240

Reduced:

SN5O5H21C24 (1)

Stoich.:

AB5C5D21E24 (1)

Weight, g/mol:

526.155172

ΔHf, kcal/mol:

-59.83

Dipole, Da:

9.82

IP(EA), eV:

 -9.04(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-but-2-enedioic acid;5-[[4-[(6-chloro-5-deuteriothieno[2,3-d]pyrimidin-4-yl)-deuterioamino]-3,3,4,5,5-pentadeuteriopiperidin-1-yl]-deuteriomethyl]-3-deuterio-2-fluorobenzonitrile

Drug info:

PubChemData

Smile

CC1=NN=C(O1)C2=CC=C(C=C2)OC3=CC(=CC(=C3)C(=O)NC4=NC=CS4)O[C@H]5CCN(C5=O)C

DOS

IR

Vibrations