Geometry & MOs

Info

ID:	443694
PubChem CID:	135259775
Reduced:	N3O4C36H51 (1)
Stoich.:	A3B4C36D51 (1)
Weight, g/mol:	505.294057
ΔH_f, kcal/mol:	-163.22
Dipole, Da:	0.57
IP(EA), eV:	-8.61(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]-1-(3,3-dimethylbutoxycarbonyl)indole-2-carboxylic 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

C[C@@H]1CN(C[C@@H](N1CC2=CC=CC=C2)C)CC3=CC4=C(C=C3)N(C(=C4)C(=O)OCCC(C)(C)C)C(=O)OCCC(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

C[C@@H]1CN(C[C@@H](N1CC2=CC=CC=C2)C)CC3=CC4=C(C=C3)N(C(=C4)C(=O)OCCC(C)(C)C)C(=O)OCCC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):