Geometry & MOs

Info

ID:

185570

PubChem CID:

77314620

Reduced:

BrO2N5C26H35 (1)

Stoich.:

AB2C5D26E35 (1)

Weight, g/mol:

700.277599

ΔHf, kcal/mol:

-20.33

Dipole, Da:

2.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.904934

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[[5-acetamido-1-(3,5-difluorophenyl)-3,4-dihydroxy-7-methylsulfanylheptan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CCN1C(=O)C(=C)C(=[N+]2C1=NC(C2)C)NC(=NC3CCCCC3)CCC4=CC(=C(C=C4)OC)Br

DOS

IR

Vibrations