Geometry & MOs

Info

ID:	424866
PubChem CID:	135124270
Reduced:	ClN3O3C20H26 (1)
Stoich.:	AB3C3D20E26 (1)
Weight, g/mol:	627.21271
ΔH_f, kcal/mol:	-85.14
Dipole, Da:	2.29
IP(EA), eV:	-9.6(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[3-[[(4S)-4-ethyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-2-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate

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)([C@H](CCC1=CN(N=N1)C2CCC2)C3=CC(=C(C=C3)Cl)CO)C(=O)O

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)([C@H](CCC1=CN(N=N1)C2CCC2)C3=CC(=C(C=C3)Cl)CO)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):