Geometry & MOs

Info

ID:

307833

PubChem CID:

125309714

Reduced:

BrClN2O3H20C28 (1)

Stoich.:

ABC2D3E20F28 (1)

Weight, g/mol:

546.03458

ΔHf, kcal/mol:

-29.63

Dipole, Da:

2.21

IP(EA), eV:

 -8.79(-1.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(10R,11R,15S,16S)-16-(4-bromobenzoyl)-4-chloro-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H]4C=CC5=C(N4[C@@H]([C@H]3C2=O)C(=O)C6=CC=C(C=C6)Br)C=C(C=C5)Cl

DOS

IR

Vibrations