Geometry & MOs

Info

ID:

379210

PubChem CID:

134356772

Reduced:

F2S2N8O10C55H63 (1)

Stoich.:

A2B2C8D10E55F63 (1)

Weight, g/mol:

453.229742

ΔHf, kcal/mol:

-352.37

Dipole, Da:

9.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.384093

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxo-7-pyridin-3-ylsulfanylheptyl]carbamate

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C=C/C=C\3/C(C4=C(N3CCCCCC(=O)NCC5=CN(N=N5)C6=CC=CC(=C6)C(=O)NC(CCCCN)C(=O)COC7=C(C=CC=C7F)F)C=CC(=C4)S(=O)(=O)O)(C)C)C)C

DOS

IR

Vibrations