Geometry & MOs

Info

ID:	45047
PubChem CID:	10507480
Reduced:	N7O8C26H43 (1)
Stoich.:	A7B8C26D43 (1)
Weight, g/mol:	581.277087
ΔH_f, kcal/mol:	-333.6
Dipole, Da:	11.53
IP(EA), eV:	-9.38(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[[4-[(5S)-5-[(2R)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]methyl]piperidine-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

C1=NC2=C(N1)C(=NC=N2)N[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)[C@H](CO)O)NC(=O)CNC(=O)CCCCCCCCCCCO)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

C1=NC2=C(N1)C(=NC=N2)N[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)[C@H](CO)O)NC(=O)CNC(=O)CCCCCCCCCCCO)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):