Geometry & MOs

Info

ID:	182084
PubChem CID:	76839617
Reduced:	NO2F3C15H16 (2)
Stoich.:	AB2C3D15E16 (2)
Weight, g/mol:	612.242277
ΔH_f, kcal/mol:	-460.3
Dipole, Da:	7.19
IP(EA), eV:	-9.22(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-[3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-3-(trifluoromethyl)piperidin-4-yl]benzoic acid

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

CC1CN(CCC1C2=CC(=CC=C2)C(=O)O)C3CCC(C3)(CC(F)(F)F)C(=O)N4CC5=C(C=CC(=C5)C(F)(F)F)OC4

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

CC1CN(CCC1C2=CC(=CC=C2)C(=O)O)C3CCC(C3)(CC(F)(F)F)C(=O)N4CC5=C(C=CC(=C5)C(F)(F)F)OC4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):