Geometry & MOs

Info

ID:

425929

PubChem CID:

135132409

Reduced:

S2N10O11C64H72 (1)

Stoich.:

A2B10C11D64E72 (1)

Weight, g/mol:

690.208149

ΔHf, kcal/mol:

-255.52

Dipole, Da:

9.88

IP(EA), eV:

 -8.17(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[7-[5-[(2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(4-methoxyphenyl)iminobutoxy]-1H-indazol-4-yl]-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=CC=C(C=C1)C2=CN3CC4=CC(=C(C=C4N=C[C@@H]3C2)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)C9=CC(=NC(=C9)NC(=O)CCSC)NC(=O)CCSC

DOS

IR

Vibrations