Geometry & MOs

Info

ID:	312023
PubChem CID:	126601954
Reduced:	ClIN2O4C39H42 (1)
Stoich.:	ABC2D4E39F42 (1)
Weight, g/mol:	461.08379
ΔH_f, kcal/mol:	-130.08
Dipole, Da:	9.33
IP(EA), eV:	-8.62(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-6-formyl-2-methylpyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic 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=C1)Cl)CN2CCC3=C(C2I)C=CC(=C3)C4=C(N=C(C(=C4C5=CC6=C(C=C5)OCCC6)[C@@H](C(=O)O)OC(C)(C)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

CC1=C(C(=CC=C1)Cl)CN2CCC3=C(C2I)C=CC(=C3)C4=C(N=C(C(=C4C5=CC6=C(C=C5)OCCC6)[C@@H](C(=O)O)OC(C)(C)C)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):