Geometry & MOs

Info

ID:	162239
PubChem CID:	57394025
Reduced:	SN2O9C27H30 (1)
Stoich.:	AB2C9D27E30 (1)
Weight, g/mol:	688.2897
ΔH_f, kcal/mol:	-312.66
Dipole, Da:	5.56
IP(EA), eV:	-8.74(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoyl]amino]ethyl 4-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]benzoate

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

COC1=CC(=CC(=C1OC(=O)N[C@H](CCSC)C(=O)N)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O

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

COC1=CC(=CC(=C1OC(=O)N[C@H](CCSC)C(=O)N)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):