Geometry & MOs

Info

ID:	424708
PubChem CID:	135123675
Reduced:	ClFS2N4O5C28H30 (1)
Stoich.:	ABC2D4E5F28G30 (1)
Weight, g/mol:	620.133018
ΔH_f, kcal/mol:	-145.48
Dipole, Da:	7.86
IP(EA), eV:	-9.4(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-chloro-4-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoic 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

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(SC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)F)C(C)(C)C(=O)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

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(SC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)F)C(C)(C)C(=O)O)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):