Geometry & MOs

Info

ID:	426559
PubChem CID:	135147967
Reduced:	ClO4N5C36H38 (1)
Stoich.:	AB4C5D36E38 (1)
Weight, g/mol:	760.18554
ΔH_f, kcal/mol:	-53.36
Dipole, Da:	6.33
IP(EA), eV:	-8.7(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[7-chloro-2-[3-[3-[[2-chloro-5-[(5-cyanopyridin-3-yl)methoxy]-4-formylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-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

CC1=C(C=CC=C1C2=NC3=CC(=CC(=C3O2)C#N)CN4CC[C@H](C4)C(=O)O)C5=C(C(=CC=C5)N6CCC(CC6)NC7CC(C7)O)Cl

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=C(C=CC=C1C2=NC3=CC(=CC(=C3O2)C#N)CN4CC[C@H](C4)C(=O)O)C5=C(C(=CC=C5)N6CCC(CC6)NC7CC(C7)O)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):