Geometry & MOs

Info

ID:	311939
PubChem CID:	126599420
Reduced:	S2O8N10C35H46 (1)
Stoich.:	A2B8C10D35E46 (1)
Weight, g/mol:	518.15287
ΔH_f, kcal/mol:	-251.07
Dipole, Da:	2.61
IP(EA), eV:	-8.76(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(1S)-1-[5-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-4,5-dihydro-1H-imidazol-2-yl]ethyl]-N-propylcarbamate

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]([C@H](CNC(=O)OC)C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CN=C(S3)C4=NC=C(S4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@H]([C@@H](C)OC)NC(=O)OC)OC

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]([C@H](CNC(=O)OC)C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CN=C(S3)C4=NC=C(S4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@H]([C@@H](C)OC)NC(=O)OC)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):