Geometry & MOs

Info

ID:	242682
PubChem CID:	98457909
Reduced:	N3O5C31H41 (1)
Stoich.:	A3B5C31D41 (1)
Weight, g/mol:	509.288971
ΔH_f, kcal/mol:	-187.02
Dipole, Da:	5.38
IP(EA), eV:	-8.15(0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,5S,6R,7S)-3-butyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

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]1CCC[C@H]([C@H]1C)NC(=O)[C@@H]2[C@@]34C=C[C@@H](O3)[C@H]([C@H]4C(=O)N2C5CCCCC5)C(=O)NC6=CC=C(C=C6)OC

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]1CCC[C@H]([C@H]1C)NC(=O)[C@@H]2[C@@]34C=C[C@@H](O3)[C@H]([C@H]4C(=O)N2C5CCCCC5)C(=O)NC6=CC=C(C=C6)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):