Geometry & MOs

Info

ID:	321013
PubChem CID:	126664426
Reduced:	ClFSN6O6C35H46 (1)
Stoich.:	ABCD6E6F35G46 (1)
Weight, g/mol:	732.28721
ΔH_f, kcal/mol:	-238.94
Dipole, Da:	5.05
IP(EA), eV:	-9.4(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (6R,9S)-9-[2-[2-[[2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decane-7-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

CC(C)(C)OC(=O)N1CC(N2CC1CCCS2(=O)=O)CCC3=C(C=CC=C3F)NC(=O)[C@H](C4(CCC(CC4)OC)C5=CC=C(C=C5)Cl)N=[N+]=[N-]

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

CC(C)(C)OC(=O)N1CC(N2CC1CCCS2(=O)=O)CCC3=C(C=CC=C3F)NC(=O)[C@H](C4(CCC(CC4)OC)C5=CC=C(C=C5)Cl)N=[N+]=[N-]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):