Geometry & MOs

Info

ID:	44950
PubChem CID:	10506786
Reduced:	NO4C15H15 (2)
Stoich.:	AB4C15D15 (2)
Weight, g/mol:	546.24539
ΔH_f, kcal/mol:	-237.43
Dipole, Da:	5.54
IP(EA), eV:	-9.32(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(Z)-[amino-[3-[4-[5-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]phenyl]methylidene]amino] 2,2,2-trifluoroacetate

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(=O)OC1=CC(=CC(=C1)[C@@]23[C@@H]4CC=C[C@@H]4[C@@](C2(C)C)(N=N3)C5=CC(=CC(=C5)OC(=O)C)OC(=O)C)OC(=O)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(=O)OC1=CC(=CC(=C1)[C@@]23[C@@H]4CC=C[C@@H]4[C@@](C2(C)C)(N=N3)C5=CC(=CC(=C5)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):