Geometry & MOs

Info

ID:

428004

PubChem CID:

135165705

Reduced:

O2N3C15H19 (3)

Stoich.:

A2B3C15D19 (3)

Weight, g/mol:

475.9761

ΔHf, kcal/mol:

-194.53

Dipole, Da:

3.52

IP(EA), eV:

 -8.25(-0.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S,12aR)-3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-1-fluoro-12,12a-dihydro-6H-indolo[1,2-c][1,3]benzoxazine

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NCC(N2)C3CC4=CC5=C(N4[C@@H](O3)C6=CC=CC=C6)C=CC(=C5)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)C

DOS

IR

Vibrations