Geometry & MOs

Info

ID:	424903
PubChem CID:	135124379
Reduced:	SN4O5C33H42 (1)
Stoich.:	AB4C5D33E42 (1)
Weight, g/mol:	604.271942
ΔH_f, kcal/mol:	-133.53
Dipole, Da:	11.02
IP(EA), eV:	-8.54(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(1-ethyl-7-methoxy-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic 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

CCN1C2=C(C=C(C(=C2N=N1)C)[C@H](C3=CC(=C(C=C3)C)CN4C[C@@H](CC5=CC=CC=C5S4(O)O)C)C(C)(C)C(=O)O)OC

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(=C2N=N1)C)[C@H](C3=CC(=C(C=C3)C)CN4C[C@@H](CC5=CC=CC=C5S4(O)O)C)C(C)(C)C(=O)O)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):