Geometry & MOs

Info

ID:	82974
PubChem CID:	49856914
Reduced:	BF2N2O4C34H37 (1)
Stoich.:	AB2C2D4E34F37 (1)
Weight, g/mol:	574.337816
ΔH_f, kcal/mol:	-278.77
Dipole, Da:	0.88
IP(EA), eV:	-9.5(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[[(1R)-2-cyclohexyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-(3-fluorophenyl)-3-oxopropyl]benzamide

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

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC4=CC=C(C=C4)F)NC(=O)CC(C5=CC(=CC=C5)F)NC(=O)C6=CC=CC=C6

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

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC4=CC=C(C=C4)F)NC(=O)CC(C5=CC(=CC=C5)F)NC(=O)C6=CC=CC=C6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):