Geometry & MOs

Info

ID:

436209

PubChem CID:

135195102

Reduced:

N7O7C45H53 (1)

Stoich.:

A7B7C45D53 (1)

Weight, g/mol:

338.147786

ΔHf, kcal/mol:

-217.57

Dipole, Da:

3.79

IP(EA), eV:

 -8.4(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S)-3-(1-methoxyethyl)morpholin-4-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]2[C@@H]1N([C@@H](C2)C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C=C7C(=C6)C=CC8=C7N=C(N8)[C@@H]9C[C@@H](CN9C(=O)OC(C)(C)C)COC)OC5)C(=O)[C@H](C(C)C)NC(=O)OC

DOS

IR

Vibrations