Geometry & MOs

Info

ID:

298400

PubChem CID:

117649175

Reduced:

ClO2N6H29C32 (1)

Stoich.:

AB2C6D29E32 (1)

Weight, g/mol:

590.221243

ΔHf, kcal/mol:

60.17

Dipole, Da:

2.06

IP(EA), eV:

 -8.32(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[[4-[cyano(2,3-dihydro-1,3-benzothiazol-2-yl)methyl]pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

Drug info:

PubChemData

Smile

CN(C)C/C=C/C(=O)CC1=CC(=CC=C1)C(=O)NC2=CC=C(C=C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl

DOS

IR

Vibrations