Geometry & MOs

Info

ID:	180227
PubChem CID:	76602012
Reduced:	SF2N3O3C25H37 (1)
Stoich.:	AB2C3D3E25F37 (1)
Weight, g/mol:	731.408041
ΔH_f, kcal/mol:	-242.43
Dipole, Da:	2.69
IP(EA), eV:	-8.49(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[2-[3-(3,3-dimethylbutyl)-4-oxo-5-[2-oxo-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-2-yl]phenyl]piperidine-1-carboxylate

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

CC(C)(C)CCN1C(SC(C1=O)CC(=O)O)C2=C(C(=CC(=C2)F)F)N3CCN(CC3)C(C)(C)C

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

CC(C)(C)CCN1C(SC(C1=O)CC(=O)O)C2=C(C(=CC(=C2)F)F)N3CCN(CC3)C(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):