Geometry & MOs

Info

ID:	321031
PubChem CID:	126664490
Reduced:	ClSF4N5O5C31H40 (1)
Stoich.:	ABC4D5E5F31G40 (1)
Weight, g/mol:	649.270083
ΔH_f, kcal/mol:	-375.84
Dipole, Da:	5.17
IP(EA), eV:	-8.48(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dihydroxy-2lambda4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]amino]-1-(6-methoxypyridin-3-yl)-3-oxopropan-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

C1CC[C@@H]([C@H](C1)CC[C@H]2CN[C@@H]3CCCS(N2C3)(O)O)NC(=O)[C@H]([C@@H](C4=CC(=C(C=C4)Cl)F)C5=CC(=CN=C5)C(F)(F)F)NC(=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

C1CC[C@@H]([C@H](C1)CC[C@H]2CN[C@@H]3CCCS(N2C3)(O)O)NC(=O)[C@H]([C@@H](C4=CC(=C(C=C4)Cl)F)C5=CC(=CN=C5)C(F)(F)F)NC(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):