Geometry & MOs

Info

ID:

427203

PubChem CID:

135156094

Reduced:

OSN2C19H22 (1)

Stoich.:

ABC2D19E22 (1)

Weight, g/mol:

696.282696

ΔHf, kcal/mol:

0.38

Dipole, Da:

2.63

IP(EA), eV:

 -8.8(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2=C(C(=O)N3CCCSC3=N2)C=C

DOS

IR

Vibrations