Geometry & MOs

Info

ID:	322154
PubChem CID:	126668954
Reduced:	SF3N4O4H27C28 (1)
Stoich.:	AB3C4D4E27F28 (1)
Weight, g/mol:	518.123561
ΔH_f, kcal/mol:	-221.42
Dipole, Da:	6.88
IP(EA), eV:	-8.84(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-4-[6-(2-methyl-1,3-oxazol-4-yl)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide

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)OC1=CC=CC(=N1)NS(=O)(=O)C2=CC3=C(C=C2)[C@H](CCO3)C4=C(C=C(C=C4)C(F)(F)F)C5=CC=NN5C

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)OC1=CC=CC(=N1)NS(=O)(=O)C2=CC3=C(C=C2)[C@H](CCO3)C4=C(C=C(C=C4)C(F)(F)F)C5=CC=NN5C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):