Geometry & MOs

Info

ID:	328156
PubChem CID:	126692305
Reduced:	N3F5O6C31H32 (1)
Stoich.:	A3B5C6D31E32 (1)
Weight, g/mol:	376.236208
ΔH_f, kcal/mol:	-450.41
Dipole, Da:	5.07
IP(EA), eV:	-8.86(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(2S)-1-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

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](OC(=O)N1CC2=C(C=CC(=N2)N3CC(C3)(F)F)C4=C(C=CC(=C4)CCC(=O)O)OC)[C@]5(CC(=CC=C5)OC(F)(F)F)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

C[C@H]1[C@H](OC(=O)N1CC2=C(C=CC(=N2)N3CC(C3)(F)F)C4=C(C=CC(=C4)CCC(=O)O)OC)[C@]5(CC(=CC=C5)OC(F)(F)F)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):