Geometry & MOs

Info

ID:	447378
PubChem CID:	135282456
Reduced:	ClN4O5C24H33 (1)
Stoich.:	AB4C5D24E33 (1)
Weight, g/mol:	517.132382
ΔH_f, kcal/mol:	-213.77
Dipole, Da:	4.03
IP(EA), eV:	-9.51(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[[1-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-3-oxo-5-prop-1-en-2-ylisoindol-1-yl]oxymethyl]cyclopropyl]acetonitrile

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[C@@](C)(COC1=C(C=C(C=N1)C2=CC(=NC=C2)N(C)C(=O)O)Cl)NC(=O)OC(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

CC(C)C[C@@](C)(COC1=C(C=C(C=N1)C2=CC(=NC=C2)N(C)C(=O)O)Cl)NC(=O)OC(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):