Geometry & MOs

Info

ID:	65319
PubChem CID:	29212061
Reduced:	FSO2N3C21H28 (1)
Stoich.:	ABC2D3E21F28 (1)
Weight, g/mol:	499.270916
ΔH_f, kcal/mol:	-110.79
Dipole, Da:	7.63
IP(EA), eV:	-8.82(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-[2-[(3S)-4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl]acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium

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](C(=O)N/N=C\1/C[C@@H]2CC[C@]1(C2(C)C)C)SCC(=O)NC3=CC=C(C=C3)F

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](C(=O)N/N=C\1/C[C@@H]2CC[C@]1(C2(C)C)C)SCC(=O)NC3=CC=C(C=C3)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):