Geometry & MOs

Info

ID:	52569
PubChem CID:	12015490
Reduced:	BrNO2C28H36 (1)
Stoich.:	ABC2D28E36 (1)
Weight, g/mol:	529.19803
ΔH_f, kcal/mol:	-52.73
Dipole, Da:	2.05
IP(EA), eV:	-8.49(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4aS,7R,8aR)-2-(2-bromophenyl)-3-(3,3-diphenylprop-2-enyl)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

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

C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](N(C2(C)C)C/C=C/COCC3=CC=CC=C3)C4=CC=CC=C4Br

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

C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H](N(C2(C)C)C/C=C/COCC3=CC=CC=C3)C4=CC=CC=C4Br

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):