Geometry & MOs

Info

ID:

187057

PubChem CID:

77526629

Reduced:

ClNO7C26H36 (1)

Stoich.:

ABC7D26E36 (1)

Weight, g/mol:

632.27809

ΔHf, kcal/mol:

-349.25

Dipole, Da:

10.15

IP(EA), eV:

 -9.06(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-[4-[2-[2-[[4-[(dimethylamino)methyl]phenyl]methylcarbamoyl]pyridin-4-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CCC1C2CCC(CC2CC(N1C(=O)OC(C)(C)C)C(=O)O)OC3=C(C=C(C=C3)Cl)C(=O)OCC

DOS

IR

Vibrations