Geometry & MOs

Info

ID:	424874
PubChem CID:	135124291
Reduced:	SO4N6C34H42 (1)
Stoich.:	AB4C6D34E42 (1)
Weight, g/mol:	630.298825
ΔH_f, kcal/mol:	-66.77
Dipole, Da:	12.69
IP(EA), eV:	-8.64(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-3-[(1-propyltriazol-4-yl)methoxy]-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

CCCN1C=C(N=N1)CO[C@H](C2=CC(=C(C=C2)C)CN3C[C@H](CC4=CC=CC=C4S3(=O)=O)C)C(C)(C)C(=O)NC5=CN=CC=C5

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

CCCN1C=C(N=N1)CO[C@H](C2=CC(=C(C=C2)C)CN3C[C@H](CC4=CC=CC=C4S3(=O)=O)C)C(C)(C)C(=O)NC5=CN=CC=C5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):