Geometry & MOs

Info

ID:	434419
PubChem CID:	135174905
Reduced:	F2S2N7O8C50H53 (1)
Stoich.:	A2B2C7D8E50F53 (1)
Weight, g/mol:	554.502259
ΔH_f, kcal/mol:	-313.18
Dipole, Da:	10.94
IP(EA), eV:	-8.82(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-1-[2-[(2R)-5-methyl-5-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-3-yl]ethoxy]hexan-2-yl]oxyethyl]-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidine

Drug info:

PubChemData

Smile

CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)NC(=O)CCCC(=O)[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)F

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

CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)NC(=O)CCCC(=O)[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)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

CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)NC(=O)CCCC(=O)[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):