Geometry & MOs

Info

ID:

433863

PubChem CID:

135174006

Reduced:

P3O12N19C77H88 (1)

Stoich.:

A3B12C19D77E88 (1)

Weight, g/mol:

349.111457

ΔHf, kcal/mol:

-306.63

Dipole, Da:

5.87

IP(EA), eV:

 -8.42(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aR,7aS)-3-(2-chloroethyl)-7a-[(1S)-1-hydroxy-2-methylpropyl]-4-(methylamino)-1,1-dioxo-3a,4,5,6-tetrahydro-1-benzothiophen-7-one

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)COCCNP(=O)(CO[C@H](C)CN2C=NC3=C(N=CN=C32)NC4=CC=CC5=C(C=CC=C54)COCCNP(=O)(CO[C@H](C)CN6C=NC7=C(N=CN=C76)N)OC8=CC=C(C=C8)NC9=C1C(=NC=N9)N(C=N1)C[C@@H](C)OCP(=O)(NCCOCC1=CC=NC=C1)OC1=CC=CC=C1)OC1=CC=CC=C1

DOS

IR

Vibrations