Geometry & MOs

Info

ID:	436663
PubChem CID:	135207226
Reduced:	F2N2O4C33H40 (1)
Stoich.:	A2B2C4D33E40 (1)
Weight, g/mol:	684.399919
ΔH_f, kcal/mol:	-239.44
Dipole, Da:	3.92
IP(EA), eV:	-8.97(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[2-(3,7-dioxa-9-azabicyclo[3.3.1]nonan-9-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethylpyridin-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=NC=C(C(=C1[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=CC(=C(C=C3)OCCC4=CC(=CC=C4)F)F

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=NC=C(C(=C1[C@@H](C(=O)O)OC(C)(C)C)N2CCC(CC2)(C)C)C3=CC(=C(C=C3)OCCC4=CC(=CC=C4)F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):