Geometry & MOs

Info

ID:

440876

PubChem CID:

135231975

Reduced:

O3N9C40H55 (1)

Stoich.:

A3B9C40D55 (1)

Weight, g/mol:

644.394457

ΔHf, kcal/mol:

-8.31

Dipole, Da:

7.27

IP(EA), eV:

 -8.46(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-[4-[[2-[[5-[3-[3-(cyclohexylamino)propylamino]propyl]-1,3,4-thiadiazol-2-yl]methylamino]-6-ethylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid

Drug info:

PubChemData

Smile

CN(CCN1CCC(CC1)NC2=NC(=NC3=CC=CC=C32)NCC4=NOC(=C4)CCCNCCCNC5CCCCC5)C(=O)C6=CC=CC=C6C=O

DOS

IR

Vibrations