Geometry & MOs

Info

ID:	436189
PubChem CID:	135194418
Reduced:	ClN5O9C27H40 (1)
Stoich.:	AB5C9D27E40 (1)
Weight, g/mol:	354.241962
ΔH_f, kcal/mol:	-391.48
Dipole, Da:	2.79
IP(EA), eV:	-9.52(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N'-[(Z)-1-[(4aS)-7-cyano-5,5-dimethyl-6-oxo-3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl]-2-cyclopentylethenyl]ethanimidamide

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]1[C@H](O[C@H]([C@]1(C)OC(=O)OC(C)(C)C)N2C=NC3=C2N=C(N=C3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cl)CO

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]1[C@H](O[C@H]([C@]1(C)OC(=O)OC(C)(C)C)N2C=NC3=C2N=C(N=C3N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)Cl)CO

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):