Geometry & MOs

Info

ID:	158884
PubChem CID:	57244138
Reduced:	NO10C12H23 (1)
Stoich.:	AB10C12D23 (1)
Weight, g/mol:	567.215155
ΔH_f, kcal/mol:	-453.43
Dipole, Da:	3.55
IP(EA), eV:	-10.24(0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-4-[[3-(1-aminoisoquinolin-6-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-(benzylsulfonylamino)-4-oxobutanoic 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

C1[C@@]([C@H]([C@@H]([C@H](O1)CO)O)O)([C@]2([C@H](O[C@H]([C@@H]([C@H]2O)O)N)CO)O)O

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

C1[C@@]([C@H]([C@@H]([C@H](O1)CO)O)O)([C@]2([C@H](O[C@H]([C@@H]([C@H]2O)O)N)CO)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):