Geometry & MOs

Info

ID:	233118
PubChem CID:	87692429
Reduced:	N6O9C41H60 (1)
Stoich.:	A6B9C41D60 (1)
Weight, g/mol:	437.125467
ΔH_f, kcal/mol:	-271.13
Dipole, Da:	6.72
IP(EA), eV:	-8.49(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-chloro-4-(2-cyanopyridin-4-yl)oxyanilino] N-(4-tert-butylpyridin-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

CC1=NN(C2=C1C=CC(=C2)C[C@@H](C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NC3CCN(CC3)C(C=O)C(C4=CC=CC=C4C(=O)O)O[N+](=O)[O-])O)N)C(C)C)CCCOC

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

CC1=NN(C2=C1C=CC(=C2)C[C@@H](C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NC3CCN(CC3)C(C=O)C(C4=CC=CC=C4C(=O)O)O[N+](=O)[O-])O)N)C(C)C)CCCOC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):