Geometry & MOs

Info

ID:	424601
PubChem CID:	135123276
Reduced:	BrO2N4H23C27 (1)
Stoich.:	AB2C4D23E27 (1)
Weight, g/mol:	657.298491
ΔH_f, kcal/mol:	58.57
Dipole, Da:	4.35
IP(EA), eV:	-8.85(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]furan-2-carboxamide

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

COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3Br)C4=NC=NN4C5=CC=CC=C5)C6(C2=O)CCC6

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

COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3Br)C4=NC=NN4C5=CC=CC=C5)C6(C2=O)CCC6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):