Geometry & MOs

Info

ID:	321062
PubChem CID:	126664609
Reduced:	ClFSO4N5C30H41 (1)
Stoich.:	ABCD4E5F30G41 (1)
Weight, g/mol:	616.251991
ΔH_f, kcal/mol:	-169.18
Dipole, Da:	11.94
IP(EA), eV:	-9.11(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

CC1(C[C@H](CCO1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=CN=CC(=C3CC[C@H]4CN[C@@H]5CCCS(=O)(=O)N4C5)F)N)C

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

CC1(C[C@H](CCO1)[C@H](C2=CC=C(C=C2)Cl)[C@@H](C(=O)NC3=CN=CC(=C3CC[C@H]4CN[C@@H]5CCCS(=O)(=O)N4C5)F)N)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):