Geometry & MOs

Info

ID:	44695
PubChem CID:	10505428
Reduced:	N2S2O8C21H24 (1)
Stoich.:	A2B2C8D21E24 (1)
Weight, g/mol:	496.257337
ΔH_f, kcal/mol:	-293.46
Dipole, Da:	4.99
IP(EA), eV:	-8.73(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-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

CC(=O)OC[C@@H]([C@@H]([C@H](C1=NN=C(S1)SCC2=CC=CC=C2)OC(=O)C)OC(=O)C)OC(=O)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

CC(=O)OC[C@@H]([C@@H]([C@H](C1=NN=C(S1)SCC2=CC=CC=C2)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):