Geometry & MOs

Info

ID:	81467
PubChem CID:	49854760
Reduced:	ClN2O4F6H23C24 (1)
Stoich.:	AB2C4D6E23F24 (1)
Weight, g/mol:	558.195326
ΔH_f, kcal/mol:	-473.05
Dipole, Da:	2.97
IP(EA), eV:	-9.21(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-methyl-2,3,4,7,8,9-hexahydrocyclopenta[h]quinoline-1-carboxylate

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

CCOC(=O)N1[C@@H](C[C@@H](C2=C1C=C(C=C2)Cl)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC)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

CCOC(=O)N1[C@@H](C[C@@H](C2=C1C=C(C=C2)Cl)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):