Geometry & MOs

Info

ID:

312588

PubChem CID:

126606568

Reduced:

ClO3C22H23 (1)

Stoich.:

AB3C22D23 (1)

Weight, g/mol:

687.283523

ΔHf, kcal/mol:

-101.13

Dipole, Da:

6.03

IP(EA), eV:

 -8.94(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-1-[4-[2-[(3-amino-1,2-benzoxazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[(Z)-3-amino-1-(3-dimethylphosphanylanilino)-4,4-dimethylpent-2-enylidene]urea

Drug info:

PubChemData

Smile

CCCCCCC1=CC(=C(C=C1)C2=CC3=C(C=C(C=C3)OC)OC2=O)Cl

DOS

IR

Vibrations