Geometry & MOs

Info

ID:	321073
PubChem CID:	126664633
Reduced:	ClFSO4N5C32H47 (1)
Stoich.:	ABCD4E5F32G47 (1)
Weight, g/mol:	582.264269
ΔH_f, kcal/mol:	-201.82
Dipole, Da:	6.79
IP(EA), eV:	-8.45(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,3S)-3-(4-chlorophenyl)-1-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2lambda6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-4-methyl-1-oxopentan-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

CCOCC1CCC(CC1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=CN=CC(=C3CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O)F)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

CCOCC1CCC(CC1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=CN=CC(=C3CC[C@H]4CN[C@@H]5CCCS(N4C5)(O)O)F)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):