Geometry & MOs

Info

ID:

146615

PubChem CID:

53718164

Reduced:

S2N3O11C17H19 (1)

Stoich.:

A2B3C11D17E19 (1)

Weight, g/mol:

638.04818

ΔHf, kcal/mol:

-334.17

Dipole, Da:

8.96

IP(EA), eV:

 -10.35(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-4-oxobutyl]-1,3-diazinan-2-one

Drug info:

PubChemData

Smile

CC1([C@@H](N2[C@H](S1(=O)=O)[C@@H](C2=O)N(C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S(=O)(=O)C)C(=O)O)C

DOS

IR

Vibrations