Geometry & MOs

Info

ID:	53995
PubChem CID:	14719318
Reduced:	NSO3C33H49 (1)
Stoich.:	ABC3D33E49 (1)
Weight, g/mol:	553.358966
ΔH_f, kcal/mol:	-151.49
Dipole, Da:	4.89
IP(EA), eV:	-8.6(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-7-[3-[[2-(4-butylcyclohexyl)-2-phenylsulfanylacetyl]amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic 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

CCCC1CCC(CC1)C(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C/C=C\CCCC(=O)O)C3(C)C)SC4=CC=CC=C4

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

CCCC1CCC(CC1)C(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C/C=C\CCCC(=O)O)C3(C)C)SC4=CC=CC=C4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):