Geometry & MOs

Info

ID:

305121

PubChem CID:

124766551

Reduced:

BrN4O10H23C29 (1)

Stoich.:

AB4C10D23E29 (1)

Weight, g/mol:

525.076134

ΔHf, kcal/mol:

-167.26

Dipole, Da:

3.08

IP(EA), eV:

 -10.2(-1.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S,3aR,4S,9bS)-1-chloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-6-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2([C@H]3[C@@H](C1([C@@H]4[C@H]2C(=O)N(C4=O)C5=CC=CC=C5[N+](=O)[O-])C)C(=O)N(C3=O)C6=CC=CC=C6[N+](=O)[O-])Br)C

DOS

IR

Vibrations