Geometry & MOs

Info

ID:	321016
PubChem CID:	126664433
Reduced:	ClFSO3N4C27H38 (1)
Stoich.:	ABCD3E4F27G38 (1)
Weight, g/mol:	605.280254
ΔH_f, kcal/mol:	-133.68
Dipole, Da:	5.2
IP(EA), eV:	-8.24(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

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@H](C1=CC=C(C=C1)Cl)[C@@H](C(=O)NC2=C(C(=CC=C2)F)CCC3CNC4CCCS(N3C4)(O)O)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@H](C1=CC=C(C=C1)Cl)[C@@H](C(=O)NC2=C(C(=CC=C2)F)CCC3CNC4CCCS(N3C4)(O)O)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):