Geometry & MOs

Info

ID:	418367
PubChem CID:	135104367
Reduced:	N7O7C38H49 (1)
Stoich.:	A7B7C38D49 (1)
Weight, g/mol:	366.116682
ΔH_f, kcal/mol:	-279.26
Dipole, Da:	11.36
IP(EA), eV:	-8.54(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2,4-bis(trifluoromethyl)phenyl]-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone

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]1C(=O)N2C[C@@H](C[C@H]2C(=O)NCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=CC=C3)NC(=O)CC4=CNC5=CC=CC=C54)O

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]1C(=O)N2C[C@@H](C[C@H]2C(=O)NCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=CC=C3)NC(=O)CC4=CNC5=CC=CC=C54)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):