Geometry & MOs

Info

ID:	84892
PubChem CID:	49870573
Reduced:	SN2O5C28H36 (1)
Stoich.:	AB2C5D28E36 (1)
Weight, g/mol:	506.241687
ΔH_f, kcal/mol:	-161.53
Dipole, Da:	4.08
IP(EA), eV:	-9.35(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-hydroxy-3-[2-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]ethynyl]azetidine-1-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

C[C@@H](C1=CC=C(C=C1)C#CC(C)(C)NS(=O)(=O)C)N2CC[C@](OC2=O)(CC(C)(C)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](C1=CC=C(C=C1)C#CC(C)(C)NS(=O)(=O)C)N2CC[C@](OC2=O)(CC(C)(C)O)C3=CC=CC=C3

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):