Geometry & MOs

Info

ID:

187062

PubChem CID:

77527452

Reduced:

SN6O6C32H35 (1)

Stoich.:

AB6C6D32E35 (1)

Weight, g/mol:

632.241704

ΔHf, kcal/mol:

-83.26

Dipole, Da:

7.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.766456

Charge, e:

 0

Chem-info

IUPAC name:

3-methyl-2-[[4-[4-[2-[2-[[4-(methylcarbamoyl)phenyl]methylcarbamoyl]pyridin-4-yl]ethynyl]phenyl]piperazin-1-yl]-sulfinoamino]butanoic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)O)N(N1CCN(CC1)C2=CC=C(C=C2)C#CC3=CC(=NC=C3)C(=O)NCC4=CC=C(C=C4)C(=O)NC)S(=O)[O-]

DOS

IR

Vibrations