Geometry & MOs

Info

ID:

449598

PubChem CID:

135299981

Reduced:

O4C39H48 (1)

Stoich.:

A4B39C48 (1)

Weight, g/mol:

574.203007

ΔHf, kcal/mol:

-116.12

Dipole, Da:

2.95

IP(EA), eV:

 -8.47(-0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6-methyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

Drug info:

PubChemData

Smile

CCC#CC(C)OC1=CC=C(C=C1)C2(CCCCC2)C3=CC=C(C=C3)OC(=O)C(C)(CC)OC4=CC=C(C=C4)C(C)(C)C

DOS

IR

Vibrations