Geometry & MOs

Info

ID:

47376

PubChem CID:

10532025

Reduced:

F3N4O8H27C30 (1)

Stoich.:

A3B4C8D27E30 (1)

Weight, g/mol:

629.300205

ΔHf, kcal/mol:

-373.4

Dipole, Da:

11.87

IP(EA), eV:

 -9.01(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(2,6-dimethylphenyl)-N-[4-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbonyl]phenyl]benzamide

Drug info:

PubChemData

Smile

COC(=O)CC1(CC(=NO1)C2=CC(=CC=C2)C(=[NH2+])N)C(=O)NC3=CC=C(C=C3)C4=CC=CC=C4C(=O)OC.C(=O)(C(F)(F)F)[O-]

DOS

IR

Vibrations