Geometry & MOs

Info

ID:

445895

PubChem CID:

135269888

Reduced:

O2N3C19H31 (1)

Stoich.:

A2B3C19D31 (1)

Weight, g/mol:

493.251147

ΔHf, kcal/mol:

-52.97

Dipole, Da:

3.63

IP(EA), eV:

 -8.56(0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1Z,4Z)-5-amino-1-[(2R)-aziridin-2-yl]-5-[4-(methylaminomethyl)phenyl]-1-(methylideneamino)-2-[1-(4-propan-2-ylsulfinylcyclohexa-1,5-dien-1-yl)ethylideneamino]penta-1,4-dien-3-one

Drug info:

PubChemData

Smile

CC1CN(CC(N1CC2=CC=CC=C2)C)CCCCCC(=O)NO

DOS

IR

Vibrations