Geometry & MOs

Info

ID:	402421
PubChem CID:	135055910
Reduced:	NO3C16H20 (2)
Stoich.:	AB3C16D20 (2)
Weight, g/mol:	546.249665
ΔH_f, kcal/mol:	-175.33
Dipole, Da:	3.77
IP(EA), eV:	-9.05(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2,6-di(propan-2-yl)phenyl] (2S)-2-[(R)-(4-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitropentanoate

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[C@]([C@@H](C1=CC2=CC=CC=C2C=C1)NC(=O)OC(C)(C)C)(C(=O)OC3=C(C=CC=C3C(C)C)C(C)C)[N+](=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

CC[C@]([C@@H](C1=CC2=CC=CC=C2C=C1)NC(=O)OC(C)(C)C)(C(=O)OC3=C(C=CC=C3C(C)C)C(C)C)[N+](=O)[O-]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):