Geometry & MOs

Info

ID:	51357
PubChem CID:	12014011
Reduced:	NO3C36H45 (1)
Stoich.:	AB3C36D45 (1)
Weight, g/mol:	647.433845
ΔH_f, kcal/mol:	-105.49
Dipole, Da:	3.48
IP(EA), eV:	-9.15(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2S,4R)-2-(2-phenylpropan-2-yl)-4-propan-2-ylcyclohexyl] (Z)-3-[1-(dicyclohexylcarbamoyl)naphthalen-2-yl]prop-2-enoate

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

CCN(CC)C(=O)C1=C(C=CC2=CC=CC=C21)/C=C/C(=O)O[C@@H]3CC[C@H](C[C@H]3C(C)(C)C4=CC=CC=C4)C(C)C

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

CCN(CC)C(=O)C1=C(C=CC2=CC=CC=C21)/C=C/C(=O)O[C@@H]3CC[C@H](C[C@H]3C(C)(C)C4=CC=CC=C4)C(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):