Geometry & MOs

Info

ID:	59551
PubChem CID:	24875288
Reduced:	N3O4F7H28C31 (1)
Stoich.:	A3B4C7D28E31 (1)
Weight, g/mol:	631.12935
ΔH_f, kcal/mol:	-481.19
Dipole, Da:	6.0
IP(EA), eV:	-9.31(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-N-[(2R)-1-oxo-1-[[(3R)-2-oxo-1-propan-2-yl-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-3-[2-(trifluoromethoxy)phenyl]propan-2-yl]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

CC(C)N1C2=CC=CC=C2CC[C@H](C1=O)NC(=O)[C@@H](CC3=CC=CC=C3OC(F)(F)F)NC(=O)C4=C(C=C(C=C4)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

CC(C)N1C2=CC=CC=C2CC[C@H](C1=O)NC(=O)[C@@H](CC3=CC=CC=C3OC(F)(F)F)NC(=O)C4=C(C=C(C=C4)F)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):