Geometry & MOs

Info

ID:	327911
PubChem CID:	126691302
Reduced:	N4O5F8H26C31 (1)
Stoich.:	A4B5C8D26E31 (1)
Weight, g/mol:	419.145676
ΔH_f, kcal/mol:	-515.39
Dipole, Da:	5.67
IP(EA), eV:	-9.17(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-2-(3,3,3-trifluoropropyl)butanediamide

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]1[C@H](OC(=O)N1CC2=NC(=NC=C2C3=C(C=CC(=C3)[C@H]4C[C@@H]4C(=O)O)OC)N5CC(C5)(F)F)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)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]1[C@H](OC(=O)N1CC2=NC(=NC=C2C3=C(C=CC(=C3)[C@H]4C[C@@H]4C(=O)O)OC)N5CC(C5)(F)F)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):