Geometry & MOs

Info

ID:

427191

PubChem CID:

135155998

Reduced:

BrON2H17C18 (1)

Stoich.:

ABC2D17E18 (1)

Weight, g/mol:

682.267046

ΔHf, kcal/mol:

31.89

Dipole, Da:

2.89

IP(EA), eV:

 -8.3(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)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

C1CN(CCC1C2=NC3=C(O2)C=CC(=C3)Br)C4=CC=CC=C4

DOS

IR

Vibrations