Geometry & MOs

Info

ID:	391313
PubChem CID:	135004272
Reduced:	N3O9H23C28 (1)
Stoich.:	A3B9C23D28 (1)
Weight, g/mol:	563.09435
ΔH_f, kcal/mol:	-105.24
Dipole, Da:	6.92
IP(EA), eV:	-9.77(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl (2S,6S)-6-(4-bromophenyl)-3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

COC(=O)C1=C(N([C@@H](O[C@H]1C2=CC=C(C=C2)[N+](=O)[O-])/C=C/C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)OC

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

COC(=O)C1=C(N([C@@H](O[C@H]1C2=CC=C(C=C2)[N+](=O)[O-])/C=C/C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):