Geometry & MOs

Info

ID:

334993

PubChem CID:

127253799

Reduced:

O4N6C31H32 (1)

Stoich.:

A4B6C31D32 (1)

Weight, g/mol:

448.211055

ΔHf, kcal/mol:

-6.15

Dipole, Da:

9.34

IP(EA), eV:

 -9.14(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,9S)-5-nitro-11-[3-(1-propan-2-ylindol-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

Drug info:

PubChemData

Smile

CC(C)[C@@H](C1=NC2=CC=CC=C2N1)NC(=O)[C@@H]3CC4=C(C=CC(=C4)[N+](=O)[O-])N5[C@H]3C6CC(C5)C7=CC=CC(=O)N7C6

DOS

IR

Vibrations