Geometry & MOs

Info

ID:

443487

PubChem CID:

135259176

Reduced:

SO3N7C23H25 (1)

Stoich.:

AB3C7D23E25 (1)

Weight, g/mol:

511.315855

ΔHf, kcal/mol:

-37.79

Dipole, Da:

4.37

IP(EA), eV:

 -8.97(-1.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-[1-[[2-[2-[3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butyl]-1-methylpiperidin-4-yl]methyl]pyrazol-4-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC1=C2C(=O)NC3(N2C(=O)C(=C1)NC4=C5C=C(SC5=NC=N4)C(=O)N6CC(C6)N)CCCCC3

DOS

IR

Vibrations