Geometry & MOs

Info

ID:

299510

PubChem CID:

117687128

Reduced:

SO3N4C27H36 (1)

Stoich.:

AB3C4D27E36 (1)

Weight, g/mol:

609.334876

ΔHf, kcal/mol:

-64.11

Dipole, Da:

4.26

IP(EA), eV:

 -8.83(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[4-[2-[[5-cyano-8-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]carbamate

Drug info:

PubChemData

Smile

CC1(CC2=C(CO1)C(=NC(=C2C#N)SCCC3=CC(=CC=C3)OC)N4CCN(CC4)CCOC)C

DOS

IR

Vibrations