Geometry & MOs

Info

ID:	424756
PubChem CID:	135123816
Reduced:	FSO3N6C35H37 (1)
Stoich.:	ABC3D6E35F37 (1)
Weight, g/mol:	642.278838
ΔH_f, kcal/mol:	-49.24
Dipole, Da:	4.5
IP(EA), eV:	-9.0(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]-N-pyridin-3-ylpropanamide

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

CCN1C2=C(C(=C(C=C2)C(CC(=O)NC3=CN=CC=C3)C4=CC(=C(C=C4)C)CN5C[C@H](CC6=C(S5(=O)=O)C=C(C=C6)F)C)C)N=N1

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

CCN1C2=C(C(=C(C=C2)C(CC(=O)NC3=CN=CC=C3)C4=CC(=C(C=C4)C)CN5C[C@H](CC6=C(S5(=O)=O)C=C(C=C6)F)C)C)N=N1

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):