Geometry & MOs

Info

ID:

161275

PubChem CID:

57391224

Reduced:

SN3O4C21H23 (1)

Stoich.:

AB3C4D21E23 (1)

Weight, g/mol:

638.12955

ΔHf, kcal/mol:

-64.62

Dipole, Da:

8.57

IP(EA), eV:

 -9.65(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[(E)-3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxoprop-1-enyl]phenyl]methyl-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium;bromide

Drug info:

PubChemData

Smile

CC(C)[C@H](C(=O)NO)N(CC1=CC=NC=C1)S(=O)(=O)C2=CC3=CC=CC=C3C=C2

DOS

IR

Vibrations