Geometry & MOs

Info

ID:	320991
PubChem CID:	126664366
Reduced:	NO4C19H23 (1)
Stoich.:	AB4C19D23 (1)
Weight, g/mol:	666.265412
ΔH_f, kcal/mol:	-153.41
Dipole, Da:	2.63
IP(EA), eV:	-9.77(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2S)-1-(4-chlorophenyl)-3-[2-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-1-[(2R,6S)-2,6-dimethyloxan-4-yl]-3-oxopropan-2-yl]carbamic 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

C[C@@H]1CC(C[C@@H](O1)C)/C=C/C(=O)N2C(COC2=O)C3=CC=CC=C3

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

C[C@@H]1CC(C[C@@H](O1)C)/C=C/C(=O)N2C(COC2=O)C3=CC=CC=C3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):