Geometry & MOs

Info

ID:	446702
PubChem CID:	135277018
Reduced:	N3O3F6C30H35 (1)
Stoich.:	A3B3C6D30E35 (1)
Weight, g/mol:	499.264648
ΔH_f, kcal/mol:	-402.25
Dipole, Da:	3.27
IP(EA), eV:	-8.37(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-3-[(1R,3R)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropanoic 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

C[C@@H]1CC2=C([C@H](N1CC(F)(F)F)C3=C(C=CC(=C3F)OCCN(CCCF)C(=O)OC(C)(C)C)F)NC4=CC=CC=C24

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]1CC2=C([C@H](N1CC(F)(F)F)C3=C(C=CC(=C3F)OCCN(CCCF)C(=O)OC(C)(C)C)F)NC4=CC=CC=C24

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):